N-[3-(2-hydroxy-2-methylpropyl)-3a-methyl-5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4H-benzimidazol-2-yl]-2-methyl-6-(1-methylpyrazol-4-yl)pyridine-4-carboxamide

C33H47N9O2 — CID 166926821

About N-[3-(2-hydroxy-2-methylpropyl)-3a-methyl-5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4H-benzimidazol-2-yl]-2-methyl-6-(1-methylpyrazol-4-yl)pyridine-4-carboxamide

N-[3-(2-hydroxy-2-methylpropyl)-3a-methyl-5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4H-benzimidazol-2-yl]-2-methyl-6-(1-methylpyrazol-4-yl)pyridine-4-carboxamide (PubChem CID 166926821) has the molecular formula C33H47N9O2 and a molecular weight of 601.80 g/mol. Its IUPAC name is N-[3-(2-hydroxy-2-methylpropyl)-3a-methyl-5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4H-benzimidazol-2-yl]-2-methyl-6-(1-methylpyrazol-4-yl)pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-(2-hydroxy-2-methylpropyl)-3a-methyl-5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4H-benzimidazol-2-yl]-2-methyl-6-(1-methylpyrazol-4-yl)pyridine-4-carboxamide
• PubChem CID: 166926821
• Molecular Formula: C33H47N9O2
• Molecular Weight: 601.80 g/mol
• Exact Mass: 601.39
• IUPAC Name: N-[3-(2-hydroxy-2-methylpropyl)-3a-methyl-5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4H-benzimidazol-2-yl]-2-methyl-6-(1-methylpyrazol-4-yl)pyridine-4-carboxamide
• SMILES: Cc1cc(C(=O)NC2=NC3=CC=C(N4CCC(N5CCN(C)CC5)CC4)CC3(C)N2CC(C)(C)O)cc(-c2cnn(C)c2)n1
• InChI: InChI=1S/C33H47N9O2/c1-23-17-24(18-28(35-23)25-20-34-39(6)21-25)30(43)37-31-36-29-8-7-27(19-33(29,4)42(31)22-32(2,3)44)40-11-9-26(10-12-40)41-15-13-38(5)14-16-41/h7-8,17-18,20-21,26,44H,9-16,19,22H2,1-6H3,(H,36,37,43)
• InChIKey: PKGAVKCPXWFEOZ-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 105.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.80
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-hydroxy-2-methylpropyl)-3a-methyl-5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4H-benzimidazol-2-yl]-2-methyl-6-(1-methylpyrazol-4-yl)pyridine-4-carboxamide?

The IUPAC name of N-[3-(2-hydroxy-2-methylpropyl)-3a-methyl-5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4H-benzimidazol-2-yl]-2-methyl-6-(1-methylpyrazol-4-yl)pyridine-4-carboxamide (CID 166926821) is N-[3-(2-hydroxy-2-methylpropyl)-3a-methyl-5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4H-benzimidazol-2-yl]-2-methyl-6-(1-methylpyrazol-4-yl)pyridine-4-carboxamide.

What is the SMILES notation for N-[3-(2-hydroxy-2-methylpropyl)-3a-methyl-5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4H-benzimidazol-2-yl]-2-methyl-6-(1-methylpyrazol-4-yl)pyridine-4-carboxamide?

The canonical SMILES for N-[3-(2-hydroxy-2-methylpropyl)-3a-methyl-5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4H-benzimidazol-2-yl]-2-methyl-6-(1-methylpyrazol-4-yl)pyridine-4-carboxamide is Cc1cc(C(=O)NC2=NC3=CC=C(N4CCC(N5CCN(C)CC5)CC4)CC3(C)N2CC(C)(C)O)cc(-c2cnn(C)c2)n1.

What is the InChIKey of N-[3-(2-hydroxy-2-methylpropyl)-3a-methyl-5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4H-benzimidazol-2-yl]-2-methyl-6-(1-methylpyrazol-4-yl)pyridine-4-carboxamide?

The InChIKey is PKGAVKCPXWFEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N9O2/c1-23-17-24(18-28(35-23)25-20-34-39(6)21-25)30(43)37-31-36-29-8-7-27(19-33(29,4)42(31)22-32(2,3)44)40-11-9-26(10-12-40)41-15-13-38(5)14-16-41/h7-8,17-18,20-21,26,44H,9-16,19,22H2,1-6H3,(H,36,37,43).

What are the key properties of N-[3-(2-hydroxy-2-methylpropyl)-3a-methyl-5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4H-benzimidazol-2-yl]-2-methyl-6-(1-methylpyrazol-4-yl)pyridine-4-carboxamide?

N-[3-(2-hydroxy-2-methylpropyl)-3a-methyl-5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4H-benzimidazol-2-yl]-2-methyl-6-(1-methylpyrazol-4-yl)pyridine-4-carboxamide has a molecular weight of 601.80 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-hydroxy-2-methylpropyl)-3a-methyl-5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4H-benzimidazol-2-yl]-2-methyl-6-(1-methylpyrazol-4-yl)pyridine-4-carboxamide is sourced from PubChem (CID 166926821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).