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

C25H31BrN8 — CID 134177020

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

3-[4-[4-[6-bromo-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazin-1-yl]propanenitrile (PubChem CID 134177020) has the molecular formula C25H31BrN8 and a molecular weight of 523.48 g/mol. Its IUPAC name is 3-[4-[4-[6-bromo-7-[(1-methylpiperidin-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-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazin-1-yl]propanenitrile
• PubChem CID: 134177020
• Molecular Formula: C25H31BrN8
• Molecular Weight: 523.48 g/mol
• Exact Mass: 522.19
• IUPAC Name: 3-[4-[4-[6-bromo-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazin-1-yl]propanenitrile
• SMILES: CN1CCC(Nc2c(Br)cnc3nc(-c4ccc(N5CCN(CCC#N)CC5)cc4)[nH]c23)CC1
• InChI: InChI=1S/C25H31BrN8/c1-32-11-7-19(8-12-32)29-22-21(26)17-28-25-23(22)30-24(31-25)18-3-5-20(6-4-18)34-15-13-33(14-16-34)10-2-9-27/h3-6,17,19H,2,7-8,10-16H2,1H3,(H2,28,29,30,31)
• InChIKey: KORHWUMSYLWRSL-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 87.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.48
LogP ≤ 5	3.93
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-methylpiperidin-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-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazin-1-yl]propanenitrile (CID 134177020) is 3-[4-[4-[6-bromo-7-[(1-methylpiperidin-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-methylpiperidin-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-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazin-1-yl]propanenitrile is CN1CCC(Nc2c(Br)cnc3nc(-c4ccc(N5CCN(CCC#N)CC5)cc4)[nH]c23)CC1.

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

The InChIKey is KORHWUMSYLWRSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrN8/c1-32-11-7-19(8-12-32)29-22-21(26)17-28-25-23(22)30-24(31-25)18-3-5-20(6-4-18)34-15-13-33(14-16-34)10-2-9-27/h3-6,17,19H,2,7-8,10-16H2,1H3,(H2,28,29,30,31).

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

3-[4-[4-[6-bromo-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazin-1-yl]propanenitrile has a molecular weight of 523.48 g/mol, XLogP of 3.93, 6 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-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazin-1-yl]propanenitrile is sourced from PubChem (CID 134177020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).