2-chloro-N-[3-[3-[2-(3-piperidin-4-ylanilino)pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide

C35H30ClN7O — CID 67161651

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

2-chloro-N-[3-[3-[2-(3-piperidin-4-ylanilino)pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide (PubChem CID 67161651) has the molecular formula C35H30ClN7O and a molecular weight of 600.13 g/mol. Its IUPAC name is 2-chloro-N-[3-[3-[2-(3-piperidin-4-ylanilino)pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[3-[3-[2-(3-piperidin-4-ylanilino)pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide
• PubChem CID: 67161651
• Molecular Formula: C35H30ClN7O
• Molecular Weight: 600.13 g/mol
• Exact Mass: 599.22
• IUPAC Name: 2-chloro-N-[3-[3-[2-(3-piperidin-4-ylanilino)pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide
• SMILES: O=C(Nc1cccc(-c2nc3ccccn3c2-c2ccnc(Nc3cccc(C4CCNCC4)c3)n2)c1)c1ccccc1Cl
• InChI: InChI=1S/C35H30ClN7O/c36-29-12-2-1-11-28(29)34(44)39-26-9-6-8-25(22-26)32-33(43-20-4-3-13-31(43)42-32)30-16-19-38-35(41-30)40-27-10-5-7-24(21-27)23-14-17-37-18-15-23/h1-13,16,19-23,37H,14-15,17-18H2,(H,39,44)(H,38,40,41)
• InChIKey: OKFCKPQHEXENJH-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 96.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.13
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-chloro-N-[3-[3-[2-(3-piperidin-4-ylanilino)pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide (CID 67161651) is 2-chloro-N-[3-[3-[2-(3-piperidin-4-ylanilino)pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide.

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

The canonical SMILES for 2-chloro-N-[3-[3-[2-(3-piperidin-4-ylanilino)pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide is O=C(Nc1cccc(-c2nc3ccccn3c2-c2ccnc(Nc3cccc(C4CCNCC4)c3)n2)c1)c1ccccc1Cl.

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

The InChIKey is OKFCKPQHEXENJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30ClN7O/c36-29-12-2-1-11-28(29)34(44)39-26-9-6-8-25(22-26)32-33(43-20-4-3-13-31(43)42-32)30-16-19-38-35(41-30)40-27-10-5-7-24(21-27)23-14-17-37-18-15-23/h1-13,16,19-23,37H,14-15,17-18H2,(H,39,44)(H,38,40,41).

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

2-chloro-N-[3-[3-[2-(3-piperidin-4-ylanilino)pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide has a molecular weight of 600.13 g/mol, XLogP of 7.57, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[3-[3-[2-(3-piperidin-4-ylanilino)pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide is sourced from PubChem (CID 67161651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).