6-bromo-2-[4-[4-[(6-methyl-3-pyridinyl)methyl]piperazin-1-yl]phenyl]-N-(1-methylpyrrolidin-3-yl)-1H-imidazo[4,5-b]pyridin-7-amine

C28H33BrN8 — CID 134177305

About 6-bromo-2-[4-[4-[(6-methyl-3-pyridinyl)methyl]piperazin-1-yl]phenyl]-N-(1-methylpyrrolidin-3-yl)-1H-imidazo[4,5-b]pyridin-7-amine

6-bromo-2-[4-[4-[(6-methyl-3-pyridinyl)methyl]piperazin-1-yl]phenyl]-N-(1-methylpyrrolidin-3-yl)-1H-imidazo[4,5-b]pyridin-7-amine (PubChem CID 134177305) has the molecular formula C28H33BrN8 and a molecular weight of 561.53 g/mol. Its IUPAC name is 6-bromo-2-[4-[4-[(6-methyl-3-pyridinyl)methyl]piperazin-1-yl]phenyl]-N-(1-methylpyrrolidin-3-yl)-1H-imidazo[4,5-b]pyridin-7-amine.

Molecular Properties

• Compound Name: 6-bromo-2-[4-[4-[(6-methyl-3-pyridinyl)methyl]piperazin-1-yl]phenyl]-N-(1-methylpyrrolidin-3-yl)-1H-imidazo[4,5-b]pyridin-7-amine
• PubChem CID: 134177305
• Molecular Formula: C28H33BrN8
• Molecular Weight: 561.53 g/mol
• Exact Mass: 560.20
• IUPAC Name: 6-bromo-2-[4-[4-[(6-methyl-3-pyridinyl)methyl]piperazin-1-yl]phenyl]-N-(1-methylpyrrolidin-3-yl)-1H-imidazo[4,5-b]pyridin-7-amine
• SMILES: Cc1ccc(CN2CCN(c3ccc(-c4nc5ncc(Br)c(NC6CCN(C)C6)c5[nH]4)cc3)CC2)cn1
• InChI: InChI=1S/C28H33BrN8/c1-19-3-4-20(15-30-19)17-36-11-13-37(14-12-36)23-7-5-21(6-8-23)27-33-26-25(24(29)16-31-28(26)34-27)32-22-9-10-35(2)18-22/h3-8,15-16,22H,9-14,17-18H2,1-2H3,(H2,31,32,33,34)
• InChIKey: FFBRQZLDTYVDRW-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 76.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.53
LogP ≤ 5	4.53
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-2-[4-[4-[(6-methyl-3-pyridinyl)methyl]piperazin-1-yl]phenyl]-N-(1-methylpyrrolidin-3-yl)-1H-imidazo[4,5-b]pyridin-7-amine?

The IUPAC name of 6-bromo-2-[4-[4-[(6-methyl-3-pyridinyl)methyl]piperazin-1-yl]phenyl]-N-(1-methylpyrrolidin-3-yl)-1H-imidazo[4,5-b]pyridin-7-amine (CID 134177305) is 6-bromo-2-[4-[4-[(6-methyl-3-pyridinyl)methyl]piperazin-1-yl]phenyl]-N-(1-methylpyrrolidin-3-yl)-1H-imidazo[4,5-b]pyridin-7-amine.

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

The canonical SMILES for 6-bromo-2-[4-[4-[(6-methyl-3-pyridinyl)methyl]piperazin-1-yl]phenyl]-N-(1-methylpyrrolidin-3-yl)-1H-imidazo[4,5-b]pyridin-7-amine is Cc1ccc(CN2CCN(c3ccc(-c4nc5ncc(Br)c(NC6CCN(C)C6)c5[nH]4)cc3)CC2)cn1.

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

The InChIKey is FFBRQZLDTYVDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33BrN8/c1-19-3-4-20(15-30-19)17-36-11-13-37(14-12-36)23-7-5-21(6-8-23)27-33-26-25(24(29)16-31-28(26)34-27)32-22-9-10-35(2)18-22/h3-8,15-16,22H,9-14,17-18H2,1-2H3,(H2,31,32,33,34).

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

6-bromo-2-[4-[4-[(6-methyl-3-pyridinyl)methyl]piperazin-1-yl]phenyl]-N-(1-methylpyrrolidin-3-yl)-1H-imidazo[4,5-b]pyridin-7-amine has a molecular weight of 561.53 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-[4-[4-[(6-methyl-3-pyridinyl)methyl]piperazin-1-yl]phenyl]-N-(1-methylpyrrolidin-3-yl)-1H-imidazo[4,5-b]pyridin-7-amine is sourced from PubChem (CID 134177305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).