4-[(7-chloroquinolin-4-yl)amino]-N-[4-methyl-3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenyl]benzamide

C32H24ClN7O — CID 71656594

About 4-[(7-chloroquinolin-4-yl)amino]-N-[4-methyl-3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenyl]benzamide

4-[(7-chloroquinolin-4-yl)amino]-N-[4-methyl-3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenyl]benzamide (PubChem CID 71656594) has the molecular formula C32H24ClN7O and a molecular weight of 558.05 g/mol. Its IUPAC name is 4-[(7-chloroquinolin-4-yl)amino]-N-[4-methyl-3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-[(7-chloroquinolin-4-yl)amino]-N-[4-methyl-3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenyl]benzamide
• PubChem CID: 71656594
• Molecular Formula: C32H24ClN7O
• Molecular Weight: 558.05 g/mol
• Exact Mass: 557.17
• IUPAC Name: 4-[(7-chloroquinolin-4-yl)amino]-N-[4-methyl-3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenyl]benzamide
• SMILES: Cc1ccc(NC(=O)c2ccc(Nc3ccnc4cc(Cl)ccc34)cc2)cc1Nc1nccc(-c2ccncc2)n1
• InChI: InChI=1S/C32H24ClN7O/c1-20-2-6-25(19-29(20)40-32-36-17-12-27(39-32)21-10-14-34-15-11-21)38-31(41)22-3-7-24(8-4-22)37-28-13-16-35-30-18-23(33)5-9-26(28)30/h2-19H,1H3,(H,35,37)(H,38,41)(H,36,39,40)
• InChIKey: SNSKDSFMKKJBIJ-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 104.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.05
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(7-chloroquinolin-4-yl)amino]-N-[4-methyl-3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenyl]benzamide?

The IUPAC name of 4-[(7-chloroquinolin-4-yl)amino]-N-[4-methyl-3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenyl]benzamide (CID 71656594) is 4-[(7-chloroquinolin-4-yl)amino]-N-[4-methyl-3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenyl]benzamide.

What is the SMILES notation for 4-[(7-chloroquinolin-4-yl)amino]-N-[4-methyl-3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenyl]benzamide?

The canonical SMILES for 4-[(7-chloroquinolin-4-yl)amino]-N-[4-methyl-3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenyl]benzamide is Cc1ccc(NC(=O)c2ccc(Nc3ccnc4cc(Cl)ccc34)cc2)cc1Nc1nccc(-c2ccncc2)n1.

What is the InChIKey of 4-[(7-chloroquinolin-4-yl)amino]-N-[4-methyl-3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenyl]benzamide?

The InChIKey is SNSKDSFMKKJBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24ClN7O/c1-20-2-6-25(19-29(20)40-32-36-17-12-27(39-32)21-10-14-34-15-11-21)38-31(41)22-3-7-24(8-4-22)37-28-13-16-35-30-18-23(33)5-9-26(28)30/h2-19H,1H3,(H,35,37)(H,38,41)(H,36,39,40).

What are the key properties of 4-[(7-chloroquinolin-4-yl)amino]-N-[4-methyl-3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenyl]benzamide?

4-[(7-chloroquinolin-4-yl)amino]-N-[4-methyl-3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenyl]benzamide has a molecular weight of 558.05 g/mol, XLogP of 7.79, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(7-chloroquinolin-4-yl)amino]-N-[4-methyl-3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenyl]benzamide is sourced from PubChem (CID 71656594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).