6-[2-[3-[4-amino-6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-8-yl]-4-fluorophenyl]-3-pyridinyl]-8-methylquinazolin-4-amine

C39H25ClF2N8 — CID 123787710

IUPAC6-[2-[3-[4-amino-6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-8-yl]-4-fluorophenyl]-3-pyridinyl]-8-methylquinazolin-4-amine
SMILESCc1cc(-c2cccnc2-c2ccc(F)c(-c3cc(-c4cccnc4-c4ccc(F)c(Cl)c4)cc4c(N)ncnc34)c2)cc2c(N)ncnc12
InChIInChI=1S/C39H25ClF2N8/c1-20-12-23(15-29-34(20)47-18-49-38(29)43)25-4-2-10-45-35(25)21-6-8-32(41)27(13-21)28-14-24(16-30-37(28)48-19-50-39(30)44)26-5-3-11-46-36(26)22-7-9-33(42)31(40)17-22/h2-19H,1H3,(H2,43,47,49)(H2,44,48,50)
InChIKeyXTBKOJRZNBLNLW-UHFFFAOYSA-N
MW679.13 g/mol
LogP9.10
Rot. Bonds5

About 6-[2-[3-[4-amino-6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-8-yl]-4-fluorophenyl]-3-pyridinyl]-8-methylquinazolin-4-amine

6-[2-[3-[4-amino-6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-8-yl]-4-fluorophenyl]-3-pyridinyl]-8-methylquinazolin-4-amine (PubChem CID 123787710) has the molecular formula C39H25ClF2N8 and a molecular weight of 679.13 g/mol. Its IUPAC name is 6-[2-[3-[4-amino-6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-8-yl]-4-fluorophenyl]-3-pyridinyl]-8-methylquinazolin-4-amine.

Molecular Properties

Compound Name6-[2-[3-[4-amino-6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-8-yl]-4-fluorophenyl]-3-pyridinyl]-8-methylquinazolin-4-amine
PubChem CID123787710
Molecular FormulaC39H25ClF2N8
Molecular Weight679.13 g/mol
Exact Mass678.19
IUPAC Name6-[2-[3-[4-amino-6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-8-yl]-4-fluorophenyl]-3-pyridinyl]-8-methylquinazolin-4-amine
SMILESCc1cc(-c2cccnc2-c2ccc(F)c(-c3cc(-c4cccnc4-c4ccc(F)c(Cl)c4)cc4c(N)ncnc34)c2)cc2c(N)ncnc12
InChIInChI=1S/C39H25ClF2N8/c1-20-12-23(15-29-34(20)47-18-49-38(29)43)25-4-2-10-45-35(25)21-6-8-32(41)27(13-21)28-14-24(16-30-37(28)48-19-50-39(30)44)26-5-3-11-46-36(26)22-7-9-33(42)31(40)17-22/h2-19H,1H3,(H2,43,47,49)(H2,44,48,50)
InChIKeyXTBKOJRZNBLNLW-UHFFFAOYSA-N
XLogP9.10
TPSA129.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.13
LogP ≤ 59.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[2-[3-[4-amino-6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-8-yl]-4-fluorophenyl]-3-pyridinyl]-8-methylquinazolin-4-amine with MolForge

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Related Compounds

Seletalisib
CID 56928390
N1-(7-chloroquinolin-4-yl)-N3-(6-methyl-2-(piperidin-1-yl)pyrimidin-4-yl)propane-1,3-diamine
CID 70684938
Aminoquinazoline, 18
CID 24863671
Aminoisoquinoline, 12b
CID 44473101
Aminoisoquinoline, 13
CID 44473102
2-[5-(3-chloro-4-{[(1R)-1-(2-fluorophenyl)ethyl]amino}quinolin-6-yl)pyrimidin-2-yl]propan-2-ol
CID 126531356
9-(2-aminopyrimidin-5-yl)-1-(3-chloro-4-fluorophenyl)benzo[h][1,6]naphthyridin-2(1H)-one
CID 51351032
N-[(3-chlorophenyl)methyl]-2-pyridin-3-ylquinazolin-4-amine
CID 2465035
6-(2-chlorophenyl)-N-piperidin-4-ylquinazolin-4-amine
CID 3233369
5-(3-Chloro-phenyl)-7-(4-dimethylamino-phenyl)-pyrido[2,3-d]pyrimidin-4-ylamine
CID 9842604
2-(3-chlorophenyl)-N-(pyridin-4-yl)quinazolin-4-amine
CID 9880709
5-[[2-(Dimethylamino)-4-methylquinolin-6-yl]methyl]pyrimidine-2,4-diamine
CID 14570326

Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-[4-amino-6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-8-yl]-4-fluorophenyl]-3-pyridinyl]-8-methylquinazolin-4-amine?
The IUPAC name of 6-[2-[3-[4-amino-6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-8-yl]-4-fluorophenyl]-3-pyridinyl]-8-methylquinazolin-4-amine (CID 123787710) is 6-[2-[3-[4-amino-6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-8-yl]-4-fluorophenyl]-3-pyridinyl]-8-methylquinazolin-4-amine.
What is the SMILES notation for 6-[2-[3-[4-amino-6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-8-yl]-4-fluorophenyl]-3-pyridinyl]-8-methylquinazolin-4-amine?
The canonical SMILES for 6-[2-[3-[4-amino-6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-8-yl]-4-fluorophenyl]-3-pyridinyl]-8-methylquinazolin-4-amine is Cc1cc(-c2cccnc2-c2ccc(F)c(-c3cc(-c4cccnc4-c4ccc(F)c(Cl)c4)cc4c(N)ncnc34)c2)cc2c(N)ncnc12.
What is the InChIKey of 6-[2-[3-[4-amino-6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-8-yl]-4-fluorophenyl]-3-pyridinyl]-8-methylquinazolin-4-amine?
The InChIKey is XTBKOJRZNBLNLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H25ClF2N8/c1-20-12-23(15-29-34(20)47-18-49-38(29)43)25-4-2-10-45-35(25)21-6-8-32(41)27(13-21)28-14-24(16-30-37(28)48-19-50-39(30)44)26-5-3-11-46-36(26)22-7-9-33(42)31(40)17-22/h2-19H,1H3,(H2,43,47,49)(H2,44,48,50).
What are the key properties of 6-[2-[3-[4-amino-6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-8-yl]-4-fluorophenyl]-3-pyridinyl]-8-methylquinazolin-4-amine?
6-[2-[3-[4-amino-6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-8-yl]-4-fluorophenyl]-3-pyridinyl]-8-methylquinazolin-4-amine has a molecular weight of 679.13 g/mol, XLogP of 9.10, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[3-[4-amino-6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-8-yl]-4-fluorophenyl]-3-pyridinyl]-8-methylquinazolin-4-amine is sourced from PubChem (CID 123787710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).