4-[1-[(S)-hydroxy-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]phenyl]methyl]piperidin-4-yl]benzonitrile

C31H35N7O — CID 139453897

About 4-[1-[(S)-hydroxy-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]phenyl]methyl]piperidin-4-yl]benzonitrile

4-[1-[(S)-hydroxy-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]phenyl]methyl]piperidin-4-yl]benzonitrile (PubChem CID 139453897) has the molecular formula C31H35N7O and a molecular weight of 521.67 g/mol. Its IUPAC name is 4-[1-[(S)-hydroxy-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]phenyl]methyl]piperidin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[1-[(S)-hydroxy-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]phenyl]methyl]piperidin-4-yl]benzonitrile
• PubChem CID: 139453897
• Molecular Formula: C31H35N7O
• Molecular Weight: 521.67 g/mol
• Exact Mass: 521.29
• IUPAC Name: 4-[1-[(S)-hydroxy-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]phenyl]methyl]piperidin-4-yl]benzonitrile
• SMILES: Cc1ccc([C@H](O)N2CCC(c3ccc(C#N)cc3)CC2)cc1-c1nc2cc(N3CCN(C)CC3)ncc2[nH]1
• InChI: InChI=1S/C31H35N7O/c1-21-3-6-25(31(39)38-11-9-24(10-12-38)23-7-4-22(19-32)5-8-23)17-26(21)30-34-27-18-29(33-20-28(27)35-30)37-15-13-36(2)14-16-37/h3-8,17-18,20,24,31,39H,9-16H2,1-2H3,(H,34,35)/t31-/m0/s1
• InChIKey: LACUSZAYQWUFCO-HKBQPEDESA-N
• XLogP: 4.43
• TPSA: 95.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.67
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(S)-hydroxy-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]phenyl]methyl]piperidin-4-yl]benzonitrile?

The IUPAC name of 4-[1-[(S)-hydroxy-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]phenyl]methyl]piperidin-4-yl]benzonitrile (CID 139453897) is 4-[1-[(S)-hydroxy-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]phenyl]methyl]piperidin-4-yl]benzonitrile.

What is the SMILES notation for 4-[1-[(S)-hydroxy-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]phenyl]methyl]piperidin-4-yl]benzonitrile?

The canonical SMILES for 4-[1-[(S)-hydroxy-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]phenyl]methyl]piperidin-4-yl]benzonitrile is Cc1ccc([C@H](O)N2CCC(c3ccc(C#N)cc3)CC2)cc1-c1nc2cc(N3CCN(C)CC3)ncc2[nH]1.

What is the InChIKey of 4-[1-[(S)-hydroxy-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]phenyl]methyl]piperidin-4-yl]benzonitrile?

The InChIKey is LACUSZAYQWUFCO-HKBQPEDESA-N. The full InChI is InChI=1S/C31H35N7O/c1-21-3-6-25(31(39)38-11-9-24(10-12-38)23-7-4-22(19-32)5-8-23)17-26(21)30-34-27-18-29(33-20-28(27)35-30)37-15-13-36(2)14-16-37/h3-8,17-18,20,24,31,39H,9-16H2,1-2H3,(H,34,35)/t31-/m0/s1.

What are the key properties of 4-[1-[(S)-hydroxy-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]phenyl]methyl]piperidin-4-yl]benzonitrile?

4-[1-[(S)-hydroxy-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]phenyl]methyl]piperidin-4-yl]benzonitrile has a molecular weight of 521.67 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(S)-hydroxy-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]phenyl]methyl]piperidin-4-yl]benzonitrile is sourced from PubChem (CID 139453897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).