6-chloro-N-[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-[4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-amine

C34H37ClN8O — CID 134177128

About 6-chloro-N-[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-[4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-amine

6-chloro-N-[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-[4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-amine (PubChem CID 134177128) has the molecular formula C34H37ClN8O and a molecular weight of 609.18 g/mol. Its IUPAC name is 6-chloro-N-[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-[4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-amine.

Molecular Properties

• Compound Name: 6-chloro-N-[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-[4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-amine
• PubChem CID: 134177128
• Molecular Formula: C34H37ClN8O
• Molecular Weight: 609.18 g/mol
• Exact Mass: 608.28
• IUPAC Name: 6-chloro-N-[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-[4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-amine
• SMILES: COc1ccc(CN2CCC(Nc3c(Cl)cnc4nc(-c5ccc(N6CCN(Cc7cccnc7)CC6)cc5)[nH]c34)C2)cc1
• InChI: InChI=1S/C34H37ClN8O/c1-44-29-10-4-24(5-11-29)21-42-14-12-27(23-42)38-31-30(35)20-37-34-32(31)39-33(40-34)26-6-8-28(9-7-26)43-17-15-41(16-18-43)22-25-3-2-13-36-19-25/h2-11,13,19-20,27H,12,14-18,21-23H2,1H3,(H2,37,38,39,40)
• InChIKey: NQBGWJXMEXIBPF-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 85.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.18
LogP ≤ 5	5.69
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 6-chloro-N-[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-[4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-amine?

The IUPAC name of 6-chloro-N-[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-[4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-amine (CID 134177128) is 6-chloro-N-[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-[4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-amine.

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

The canonical SMILES for 6-chloro-N-[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-[4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-amine is COc1ccc(CN2CCC(Nc3c(Cl)cnc4nc(-c5ccc(N6CCN(Cc7cccnc7)CC6)cc5)[nH]c34)C2)cc1.

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

The InChIKey is NQBGWJXMEXIBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37ClN8O/c1-44-29-10-4-24(5-11-29)21-42-14-12-27(23-42)38-31-30(35)20-37-34-32(31)39-33(40-34)26-6-8-28(9-7-26)43-17-15-41(16-18-43)22-25-3-2-13-36-19-25/h2-11,13,19-20,27H,12,14-18,21-23H2,1H3,(H2,37,38,39,40).

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

6-chloro-N-[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-[4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-amine has a molecular weight of 609.18 g/mol, XLogP of 5.69, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-[4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-amine is sourced from PubChem (CID 134177128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).