N-(1-cyclohexylethenyl)-5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine

C31H35N9 — CID 145249769

About N-(1-cyclohexylethenyl)-5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine

N-(1-cyclohexylethenyl)-5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine (PubChem CID 145249769) has the molecular formula C31H35N9 and a molecular weight of 533.68 g/mol. Its IUPAC name is N-(1-cyclohexylethenyl)-5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine.

Molecular Properties

• Compound Name: N-(1-cyclohexylethenyl)-5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine
• PubChem CID: 145249769
• Molecular Formula: C31H35N9
• Molecular Weight: 533.68 g/mol
• Exact Mass: 533.30
• IUPAC Name: N-(1-cyclohexylethenyl)-5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine
• SMILES: C=C(Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(N6CCN(C)CC6)cccc5[nH]4)c3n2)c1)C1CCCCC1
• InChI: InChI=1S/C31H35N9/c1-20(21-7-4-3-5-8-21)33-23-17-22(18-32-19-23)24-11-12-26-29(34-24)30(38-37-26)31-35-25-9-6-10-27(28(25)36-31)40-15-13-39(2)14-16-40/h6,9-12,17-19,21,33H,1,3-5,7-8,13-16H2,2H3,(H,35,36)(H,37,38)
• InChIKey: KHZAMIAKAIHSGY-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 101.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.68
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(1-cyclohexylethenyl)-5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine?

The IUPAC name of N-(1-cyclohexylethenyl)-5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine (CID 145249769) is N-(1-cyclohexylethenyl)-5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine.

What is the SMILES notation for N-(1-cyclohexylethenyl)-5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine?

The canonical SMILES for N-(1-cyclohexylethenyl)-5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine is C=C(Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(N6CCN(C)CC6)cccc5[nH]4)c3n2)c1)C1CCCCC1.

What is the InChIKey of N-(1-cyclohexylethenyl)-5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine?

The InChIKey is KHZAMIAKAIHSGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N9/c1-20(21-7-4-3-5-8-21)33-23-17-22(18-32-19-23)24-11-12-26-29(34-24)30(38-37-26)31-35-25-9-6-10-27(28(25)36-31)40-15-13-39(2)14-16-40/h6,9-12,17-19,21,33H,1,3-5,7-8,13-16H2,2H3,(H,35,36)(H,37,38).

What are the key properties of N-(1-cyclohexylethenyl)-5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine?

N-(1-cyclohexylethenyl)-5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine has a molecular weight of 533.68 g/mol, XLogP of 5.82, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-cyclohexylethenyl)-5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine is sourced from PubChem (CID 145249769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).