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6-N-[(4-nitrophenyl)methyl]-2-N-{[3-(trifluoromethyl)phenyl]methyl}-9H-purine-2,6-diamine
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ChemBase ID:
153219
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Molecular Formular:
C20H16F3N7O2
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Molecular Mass:
443.3819496
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Monoisotopic Mass:
443.13175745
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SMILES and InChIs
SMILES:
c1cc(cc(c1)C(F)(F)F)CNc1nc2c(c(n1)NCc1ccc(cc1)[N+](=O)[O-])nc[nH]2
Canonical SMILES:
[O-][N+](=O)c1ccc(cc1)CNc1nc(NCc2cccc(c2)C(F)(F)F)nc2c1nc[nH]2
InChI:
InChI=1S/C20H16F3N7O2/c21-20(22,23)14-3-1-2-13(8-14)10-25-19-28-17(16-18(29-19)27-11-26-16)24-9-12-4-6-15(7-5-12)30(31)32/h1-8,11H,9-10H2,(H3,24,25,26,27,28,29)
InChIKey:
DDSBPUYZPWNNGH-UHFFFAOYSA-N
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Cite this record
CBID:153219 http://www.chembase.cn/molecule-153219.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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6-N-[(4-nitrophenyl)methyl]-2-N-{[3-(trifluoromethyl)phenyl]methyl}-9H-purine-2,6-diamine
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IUPAC Traditional name
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6-N-[(4-nitrophenyl)methyl]-2-N-{[3-(trifluoromethyl)phenyl]methyl}-9H-purine-2,6-diamine
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Synonyms
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N2-(m-Trifluorobenzyl), N6-(p-nitrobenzyl)purine; N6-[(4-nitrophenyl)methyl]-N2-[[3-(trifluoromethyl)phenyl]methyl]-9H-Purine-2,6-diamine; N6-[(4-nitrophenyl)methyl]-N2-[[3-(trifluoromethyl)phenyl]methyl]-1H-Purine-2,6-diamine
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TNP
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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9.724594
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H Acceptors
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7
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H Donor
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3
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LogD (pH = 5.5)
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4.1884212
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LogD (pH = 7.4)
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4.187173
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Log P
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4.1890345
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Molar Refractivity
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114.7561 cm3
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Polarizability
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40.336735 Å3
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Polar Surface Area
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124.34 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
Sigma Aldrich
Sigma Aldrich -
T3955
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Biochem/physiol Actions TNP is a potent and selective IP6K inhibitor; less selective inhibitor of IP3K. Discovery of TNP as an inositol trisphosphate (IP3) kinase inhibitor was first reported in 2002, However, a recent reference shows that TNP is more potent as an IP6K inhibitor, making it valuable for study of inositol pyrophosphates. |
PATENTS
PATENTS
PubChem Patent
Google Patent