6-bromo-N-(1-methylpiperidin-4-yl)-2-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-amine

C27H31BrN8 — CID 134177285

About 6-bromo-N-(1-methylpiperidin-4-yl)-2-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-amine

6-bromo-N-(1-methylpiperidin-4-yl)-2-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-amine (PubChem CID 134177285) has the molecular formula C27H31BrN8 and a molecular weight of 547.51 g/mol. Its IUPAC name is 6-bromo-N-(1-methylpiperidin-4-yl)-2-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-amine.

Molecular Properties

• Compound Name: 6-bromo-N-(1-methylpiperidin-4-yl)-2-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-amine
• PubChem CID: 134177285
• Molecular Formula: C27H31BrN8
• Molecular Weight: 547.51 g/mol
• Exact Mass: 546.19
• IUPAC Name: 6-bromo-N-(1-methylpiperidin-4-yl)-2-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-amine
• SMILES: CN1CCC(Nc2c(Br)cnc3nc(-c4ccc(N5CCN(c6ccncc6)CC5)cc4)[nH]c23)CC1
• InChI: InChI=1S/C27H31BrN8/c1-34-12-8-20(9-13-34)31-24-23(28)18-30-27-25(24)32-26(33-27)19-2-4-21(5-3-19)35-14-16-36(17-15-35)22-6-10-29-11-7-22/h2-7,10-11,18,20H,8-9,12-17H2,1H3,(H2,30,31,32,33)
• InChIKey: NMCBLEAMYMORNT-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 76.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.51
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-bromo-N-(1-methylpiperidin-4-yl)-2-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-amine?

The IUPAC name of 6-bromo-N-(1-methylpiperidin-4-yl)-2-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-amine (CID 134177285) is 6-bromo-N-(1-methylpiperidin-4-yl)-2-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-amine.

What is the SMILES notation for 6-bromo-N-(1-methylpiperidin-4-yl)-2-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-amine?

The canonical SMILES for 6-bromo-N-(1-methylpiperidin-4-yl)-2-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-amine is CN1CCC(Nc2c(Br)cnc3nc(-c4ccc(N5CCN(c6ccncc6)CC5)cc4)[nH]c23)CC1.

What is the InChIKey of 6-bromo-N-(1-methylpiperidin-4-yl)-2-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-amine?

The InChIKey is NMCBLEAMYMORNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31BrN8/c1-34-12-8-20(9-13-34)31-24-23(28)18-30-27-25(24)32-26(33-27)19-2-4-21(5-3-19)35-14-16-36(17-15-35)22-6-10-29-11-7-22/h2-7,10-11,18,20H,8-9,12-17H2,1H3,(H2,30,31,32,33).

What are the key properties of 6-bromo-N-(1-methylpiperidin-4-yl)-2-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-amine?

6-bromo-N-(1-methylpiperidin-4-yl)-2-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-amine has a molecular weight of 547.51 g/mol, XLogP of 4.62, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-N-(1-methylpiperidin-4-yl)-2-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-amine is sourced from PubChem (CID 134177285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).