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1177865-17-6 molecular structure
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N6-(2-{[5-(diethylamino)pentan-2-yl]amino}-6-methylpyrimidin-4-yl)-2-methylquinoline-4,6-diamine trihydrochloride

ChemBase ID: 312902
Molecular Formular: C24H38Cl3N7
Molecular Mass: 530.96442
Monoisotopic Mass: 529.22542729
SMILES and InChIs

SMILES:
n1c(cc(c2cc(ccc12)Nc1nc(nc(c1)C)NC(CCCN(CC)CC)C)N)C.Cl.Cl.Cl
Canonical SMILES:
CCN(CCCC(Nc1nc(Nc2ccc3c(c2)c(N)cc(n3)C)cc(n1)C)C)CC.Cl.Cl.Cl
InChI:
InChI=1S/C24H35N7.3ClH/c1-6-31(7-2)12-8-9-16(3)27-24-28-18(5)14-23(30-24)29-19-10-11-22-20(15-19)21(25)13-17(4)26-22;;;/h10-11,13-16H,6-9,12H2,1-5H3,(H2,25,26)(H2,27,28,29,30);3*1H
InChIKey:
CPUHORIUXPQCHW-UHFFFAOYSA-N

Cite this record

CBID:312902 http://www.chembase.cn/molecule-312902.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N6-(2-{[5-(diethylamino)pentan-2-yl]amino}-6-methylpyrimidin-4-yl)-2-methylquinoline-4,6-diamine trihydrochloride
IUPAC Traditional name
N6-(2-{[5-(diethylamino)pentan-2-yl]amino}-6-methylpyrimidin-4-yl)-2-methylquinoline-4,6-diamine trihydrochloride
Synonyms
NSC 23766
CAS Number
1177865-17-6

DATA SOURCES

DATA SOURCES

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Data Source Data ID
Selleck Chemicals S8031 external link Add to cart
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.571838  H Acceptors
H Donor LogD (pH = 5.5) -3.1572776 
LogD (pH = 7.4) -0.8148134  Log P 3.55331 
Molar Refractivity 130.9116 cm3 Polarizability 49.81117 Å3
Polar Surface Area 91.99 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Pharmacology Properties Product Information Bioassay(PubChem)
Target
Rac expand Show data source
Salt Data
HCl expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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