4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide

C25H18ClFN6O — CID 163272168

IUPAC4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide
SMILESCc1ccc2c(Nc3cccc(Cl)c3F)nccc2c1NC(=O)c1cccc2c(N)ncnc12
InChIInChI=1S/C25H18ClFN6O/c1-13-8-9-15-14(10-11-29-24(15)32-19-7-3-6-18(26)20(19)27)21(13)33-25(34)17-5-2-4-16-22(17)30-12-31-23(16)28/h2-12H,1H3,(H,29,32)(H,33,34)(H2,28,30,31)
InChIKeyRENVBLTWFHIHKK-UHFFFAOYSA-N
MW472.91 g/mol
LogP5.86
Rot. Bonds4

About 4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide

4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide (PubChem CID 163272168) has the molecular formula C25H18ClFN6O and a molecular weight of 472.91 g/mol. Its IUPAC name is 4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide
PubChem CID163272168
Molecular FormulaC25H18ClFN6O
Molecular Weight472.91 g/mol
Exact Mass472.12
IUPAC Name4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide
SMILESCc1ccc2c(Nc3cccc(Cl)c3F)nccc2c1NC(=O)c1cccc2c(N)ncnc12
InChIInChI=1S/C25H18ClFN6O/c1-13-8-9-15-14(10-11-29-24(15)32-19-7-3-6-18(26)20(19)27)21(13)33-25(34)17-5-2-4-16-22(17)30-12-31-23(16)28/h2-12H,1H3,(H,29,32)(H,33,34)(H2,28,30,31)
InChIKeyRENVBLTWFHIHKK-UHFFFAOYSA-N
XLogP5.86
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.91
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide?
The IUPAC name of 4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide (CID 163272168) is 4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide.
What is the SMILES notation for 4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide?
The canonical SMILES for 4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide is Cc1ccc2c(Nc3cccc(Cl)c3F)nccc2c1NC(=O)c1cccc2c(N)ncnc12.
What is the InChIKey of 4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide?
The InChIKey is RENVBLTWFHIHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClFN6O/c1-13-8-9-15-14(10-11-29-24(15)32-19-7-3-6-18(26)20(19)27)21(13)33-25(34)17-5-2-4-16-22(17)30-12-31-23(16)28/h2-12H,1H3,(H,29,32)(H,33,34)(H2,28,30,31).
What are the key properties of 4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide?
4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide has a molecular weight of 472.91 g/mol, XLogP of 5.86, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide is sourced from PubChem (CID 163272168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).