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

C26H32BrN9 — CID 134177111

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

6-bromo-2-[4-[4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)-1H-imidazo[4,5-b]pyridin-7-amine (PubChem CID 134177111) has the molecular formula C26H32BrN9 and a molecular weight of 550.51 g/mol. Its IUPAC name is 6-bromo-2-[4-[4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)-1H-imidazo[4,5-b]pyridin-7-amine.

Molecular Properties

• Compound Name: 6-bromo-2-[4-[4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)-1H-imidazo[4,5-b]pyridin-7-amine
• PubChem CID: 134177111
• Molecular Formula: C26H32BrN9
• Molecular Weight: 550.51 g/mol
• Exact Mass: 549.20
• IUPAC Name: 6-bromo-2-[4-[4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)-1H-imidazo[4,5-b]pyridin-7-amine
• SMILES: CN1CCC(Nc2c(Br)cnc3nc(-c4ccc(N5CCN(Cc6cnc[nH]6)CC5)cc4)[nH]c23)CC1
• InChI: InChI=1S/C26H32BrN9/c1-34-8-6-19(7-9-34)31-23-22(27)15-29-26-24(23)32-25(33-26)18-2-4-21(5-3-18)36-12-10-35(11-13-36)16-20-14-28-17-30-20/h2-5,14-15,17,19H,6-13,16H2,1H3,(H,28,30)(H2,29,31,32,33)
• InChIKey: IPRQIPGACCVUQB-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 92.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.51
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	3
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-(1H-imidazol-5-ylmethyl)piperazin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)-1H-imidazo[4,5-b]pyridin-7-amine?

The IUPAC name of 6-bromo-2-[4-[4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)-1H-imidazo[4,5-b]pyridin-7-amine (CID 134177111) is 6-bromo-2-[4-[4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)-1H-imidazo[4,5-b]pyridin-7-amine.

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

The canonical SMILES for 6-bromo-2-[4-[4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)-1H-imidazo[4,5-b]pyridin-7-amine is CN1CCC(Nc2c(Br)cnc3nc(-c4ccc(N5CCN(Cc6cnc[nH]6)CC5)cc4)[nH]c23)CC1.

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

The InChIKey is IPRQIPGACCVUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32BrN9/c1-34-8-6-19(7-9-34)31-23-22(27)15-29-26-24(23)32-25(33-26)18-2-4-21(5-3-18)36-12-10-35(11-13-36)16-20-14-28-17-30-20/h2-5,14-15,17,19H,6-13,16H2,1H3,(H,28,30)(H2,29,31,32,33).

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

6-bromo-2-[4-[4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)-1H-imidazo[4,5-b]pyridin-7-amine has a molecular weight of 550.51 g/mol, XLogP of 3.94, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-[4-[4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)-1H-imidazo[4,5-b]pyridin-7-amine is sourced from PubChem (CID 134177111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).