3-[4-[4-[6-bromo-7-[(1-propan-2-ylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazin-1-yl]propanenitrile

C27H35BrN8 — CID 134177021

About 3-[4-[4-[6-bromo-7-[(1-propan-2-ylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazin-1-yl]propanenitrile

3-[4-[4-[6-bromo-7-[(1-propan-2-ylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazin-1-yl]propanenitrile (PubChem CID 134177021) has the molecular formula C27H35BrN8 and a molecular weight of 551.54 g/mol. Its IUPAC name is 3-[4-[4-[6-bromo-7-[(1-propan-2-ylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazin-1-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[4-[4-[6-bromo-7-[(1-propan-2-ylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazin-1-yl]propanenitrile
• PubChem CID: 134177021
• Molecular Formula: C27H35BrN8
• Molecular Weight: 551.54 g/mol
• Exact Mass: 550.22
• IUPAC Name: 3-[4-[4-[6-bromo-7-[(1-propan-2-ylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazin-1-yl]propanenitrile
• SMILES: CC(C)N1CCC(Nc2c(Br)cnc3nc(-c4ccc(N5CCN(CCC#N)CC5)cc4)[nH]c23)CC1
• InChI: InChI=1S/C27H35BrN8/c1-19(2)35-12-8-21(9-13-35)31-24-23(28)18-30-27-25(24)32-26(33-27)20-4-6-22(7-5-20)36-16-14-34(15-17-36)11-3-10-29/h4-7,18-19,21H,3,8-9,11-17H2,1-2H3,(H2,30,31,32,33)
• InChIKey: TYGDGTUMXOXPKY-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 87.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.54
LogP ≤ 5	4.71
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 3-[4-[4-[6-bromo-7-[(1-propan-2-ylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazin-1-yl]propanenitrile?

The IUPAC name of 3-[4-[4-[6-bromo-7-[(1-propan-2-ylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazin-1-yl]propanenitrile (CID 134177021) is 3-[4-[4-[6-bromo-7-[(1-propan-2-ylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazin-1-yl]propanenitrile.

What is the SMILES notation for 3-[4-[4-[6-bromo-7-[(1-propan-2-ylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazin-1-yl]propanenitrile?

The canonical SMILES for 3-[4-[4-[6-bromo-7-[(1-propan-2-ylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazin-1-yl]propanenitrile is CC(C)N1CCC(Nc2c(Br)cnc3nc(-c4ccc(N5CCN(CCC#N)CC5)cc4)[nH]c23)CC1.

What is the InChIKey of 3-[4-[4-[6-bromo-7-[(1-propan-2-ylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazin-1-yl]propanenitrile?

The InChIKey is TYGDGTUMXOXPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35BrN8/c1-19(2)35-12-8-21(9-13-35)31-24-23(28)18-30-27-25(24)32-26(33-27)20-4-6-22(7-5-20)36-16-14-34(15-17-36)11-3-10-29/h4-7,18-19,21H,3,8-9,11-17H2,1-2H3,(H2,30,31,32,33).

What are the key properties of 3-[4-[4-[6-bromo-7-[(1-propan-2-ylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazin-1-yl]propanenitrile?

3-[4-[4-[6-bromo-7-[(1-propan-2-ylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazin-1-yl]propanenitrile has a molecular weight of 551.54 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[6-bromo-7-[(1-propan-2-ylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazin-1-yl]propanenitrile is sourced from PubChem (CID 134177021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).