2-chloro-N-[3-[3-[2-[4-(1-propan-2-ylpyrrolidin-3-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide

C37H34ClN7O — CID 67161609

About 2-chloro-N-[3-[3-[2-[4-(1-propan-2-ylpyrrolidin-3-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide

2-chloro-N-[3-[3-[2-[4-(1-propan-2-ylpyrrolidin-3-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide (PubChem CID 67161609) has the molecular formula C37H34ClN7O and a molecular weight of 628.18 g/mol. Its IUPAC name is 2-chloro-N-[3-[3-[2-[4-(1-propan-2-ylpyrrolidin-3-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[3-[3-[2-[4-(1-propan-2-ylpyrrolidin-3-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide
• PubChem CID: 67161609
• Molecular Formula: C37H34ClN7O
• Molecular Weight: 628.18 g/mol
• Exact Mass: 627.25
• IUPAC Name: 2-chloro-N-[3-[3-[2-[4-(1-propan-2-ylpyrrolidin-3-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide
• SMILES: CC(C)N1CCC(c2ccc(Nc3nccc(-c4c(-c5cccc(NC(=O)c6ccccc6Cl)c5)nc5ccccn45)n3)cc2)C1
• InChI: InChI=1S/C37H34ClN7O/c1-24(2)44-21-18-27(23-44)25-13-15-28(16-14-25)41-37-39-19-17-32(42-37)35-34(43-33-12-5-6-20-45(33)35)26-8-7-9-29(22-26)40-36(46)30-10-3-4-11-31(30)38/h3-17,19-20,22,24,27H,18,21,23H2,1-2H3,(H,40,46)(H,39,41,42)
• InChIKey: CVILRIAVYAHBAE-UHFFFAOYSA-N
• XLogP: 8.31
• TPSA: 87.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.18
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[3-[2-[4-(1-propan-2-ylpyrrolidin-3-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide?

The IUPAC name of 2-chloro-N-[3-[3-[2-[4-(1-propan-2-ylpyrrolidin-3-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide (CID 67161609) is 2-chloro-N-[3-[3-[2-[4-(1-propan-2-ylpyrrolidin-3-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide.

What is the SMILES notation for 2-chloro-N-[3-[3-[2-[4-(1-propan-2-ylpyrrolidin-3-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide?

The canonical SMILES for 2-chloro-N-[3-[3-[2-[4-(1-propan-2-ylpyrrolidin-3-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide is CC(C)N1CCC(c2ccc(Nc3nccc(-c4c(-c5cccc(NC(=O)c6ccccc6Cl)c5)nc5ccccn45)n3)cc2)C1.

What is the InChIKey of 2-chloro-N-[3-[3-[2-[4-(1-propan-2-ylpyrrolidin-3-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide?

The InChIKey is CVILRIAVYAHBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34ClN7O/c1-24(2)44-21-18-27(23-44)25-13-15-28(16-14-25)41-37-39-19-17-32(42-37)35-34(43-33-12-5-6-20-45(33)35)26-8-7-9-29(22-26)40-36(46)30-10-3-4-11-31(30)38/h3-17,19-20,22,24,27H,18,21,23H2,1-2H3,(H,40,46)(H,39,41,42).

What are the key properties of 2-chloro-N-[3-[3-[2-[4-(1-propan-2-ylpyrrolidin-3-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide?

2-chloro-N-[3-[3-[2-[4-(1-propan-2-ylpyrrolidin-3-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide has a molecular weight of 628.18 g/mol, XLogP of 8.31, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[3-[3-[2-[4-(1-propan-2-ylpyrrolidin-3-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide is sourced from PubChem (CID 67161609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).