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501437-28-1 molecular structure
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2-[(3,5-difluoro-4-hydroxyphenyl)amino]-5,7-dimethyl-8-(3-methylbutyl)-5,6,7,8-tetrahydropteridin-6-one

ChemBase ID: 312818
Molecular Formular: C19H23F2N5O2
Molecular Mass: 391.4150264
Monoisotopic Mass: 391.18198144
SMILES and InChIs

SMILES:
c1(c(cc(cc1F)Nc1nc2c(cn1)N(C(=O)C(N2CCC(C)C)C)C)F)O
Canonical SMILES:
CC(CCN1C(C)C(=O)N(c2c1nc(nc2)Nc1cc(F)c(c(c1)F)O)C)C
InChI:
InChI=1S/C19H23F2N5O2/c1-10(2)5-6-26-11(3)18(28)25(4)15-9-22-19(24-17(15)26)23-12-7-13(20)16(27)14(21)8-12/h7-11,27H,5-6H2,1-4H3,(H,22,23,24)
InChIKey:
DTEKTGDVSARYDS-UHFFFAOYSA-N

Cite this record

CBID:312818 http://www.chembase.cn/molecule-312818.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(3,5-difluoro-4-hydroxyphenyl)amino]-5,7-dimethyl-8-(3-methylbutyl)-5,6,7,8-tetrahydropteridin-6-one
IUPAC Traditional name
2-[(3,5-difluoro-4-hydroxyphenyl)amino]-5,7-dimethyl-8-(3-methylbutyl)-7H-pteridin-6-one
Synonyms
BI-D1870
CAS Number
501437-28-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Selleck Chemicals S2843 external link Add to cart
Data Source Data ID Price
Selleck Chemicals
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.28118  H Acceptors
H Donor LogD (pH = 5.5) 3.7384543 
LogD (pH = 7.4) 3.7809374  Log P 3.835575 
Molar Refractivity 102.6462 cm3 Polarizability 37.508904 Å3
Polar Surface Area 81.59 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Pharmacology Properties Product Information Bioassay(PubChem)
Target
S6 Kinase expand Show data source
Salt Data
Free Base expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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