[4-[4-[6-chloro-7-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazin-1-yl]-pyridin-3-ylmethanone

C35H37ClN8O2 — CID 134177430

About [4-[4-[6-chloro-7-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazin-1-yl]-pyridin-3-ylmethanone

[4-[4-[6-chloro-7-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazin-1-yl]-pyridin-3-ylmethanone (PubChem CID 134177430) has the molecular formula C35H37ClN8O2 and a molecular weight of 637.19 g/mol. Its IUPAC name is [4-[4-[6-chloro-7-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazin-1-yl]-pyridin-3-ylmethanone.

Molecular Properties

• Compound Name: [4-[4-[6-chloro-7-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazin-1-yl]-pyridin-3-ylmethanone
• PubChem CID: 134177430
• Molecular Formula: C35H37ClN8O2
• Molecular Weight: 637.19 g/mol
• Exact Mass: 636.27
• IUPAC Name: [4-[4-[6-chloro-7-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazin-1-yl]-pyridin-3-ylmethanone
• SMILES: COc1ccc(CN2CCC(Nc3c(Cl)cnc4nc(-c5ccc(N6CCN(C(=O)c7cccnc7)CC6)cc5)[nH]c34)CC2)cc1
• InChI: InChI=1S/C35H37ClN8O2/c1-46-29-10-4-24(5-11-29)23-42-15-12-27(13-16-42)39-31-30(36)22-38-34-32(31)40-33(41-34)25-6-8-28(9-7-25)43-17-19-44(20-18-43)35(45)26-3-2-14-37-21-26/h2-11,14,21-22,27H,12-13,15-20,23H2,1H3,(H2,38,39,40,41)
• InChIKey: JWUVAAMSXLORSX-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 102.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.19
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-[6-chloro-7-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazin-1-yl]-pyridin-3-ylmethanone?

The IUPAC name of [4-[4-[6-chloro-7-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazin-1-yl]-pyridin-3-ylmethanone (CID 134177430) is [4-[4-[6-chloro-7-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazin-1-yl]-pyridin-3-ylmethanone.

What is the SMILES notation for [4-[4-[6-chloro-7-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazin-1-yl]-pyridin-3-ylmethanone?

The canonical SMILES for [4-[4-[6-chloro-7-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazin-1-yl]-pyridin-3-ylmethanone is COc1ccc(CN2CCC(Nc3c(Cl)cnc4nc(-c5ccc(N6CCN(C(=O)c7cccnc7)CC6)cc5)[nH]c34)CC2)cc1.

What is the InChIKey of [4-[4-[6-chloro-7-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazin-1-yl]-pyridin-3-ylmethanone?

The InChIKey is JWUVAAMSXLORSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37ClN8O2/c1-46-29-10-4-24(5-11-29)23-42-15-12-27(13-16-42)39-31-30(36)22-38-34-32(31)40-33(41-34)25-6-8-28(9-7-25)43-17-19-44(20-18-43)35(45)26-3-2-14-37-21-26/h2-11,14,21-22,27H,12-13,15-20,23H2,1H3,(H2,38,39,40,41).

What are the key properties of [4-[4-[6-chloro-7-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazin-1-yl]-pyridin-3-ylmethanone?

[4-[4-[6-chloro-7-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazin-1-yl]-pyridin-3-ylmethanone has a molecular weight of 637.19 g/mol, XLogP of 5.72, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[6-chloro-7-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazin-1-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 134177430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).