2-cyclohexyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]acetamide

C31H35N9O — CID 136943038

About 2-cyclohexyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]acetamide

2-cyclohexyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]acetamide (PubChem CID 136943038) has the molecular formula C31H35N9O and a molecular weight of 549.68 g/mol. Its IUPAC name is 2-cyclohexyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]acetamide.

Molecular Properties

• Compound Name: 2-cyclohexyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]acetamide
• PubChem CID: 136943038
• Molecular Formula: C31H35N9O
• Molecular Weight: 549.68 g/mol
• Exact Mass: 549.30
• IUPAC Name: 2-cyclohexyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]acetamide
• SMILES: CN1CCN(c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(NC(=O)CC7CCCCC7)c6)cc45)nc23)CC1
• InChI: InChI=1S/C31H35N9O/c1-39-10-12-40(13-11-39)27-9-5-8-24-30(27)36-31(35-24)29-23-16-25(33-19-26(23)37-38-29)21-15-22(18-32-17-21)34-28(41)14-20-6-3-2-4-7-20/h5,8-9,15-20H,2-4,6-7,10-14H2,1H3,(H,34,41)(H,35,36)(H,37,38)
• InChIKey: RNWACJOITSFJFQ-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 118.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.68
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]acetamide?

The IUPAC name of 2-cyclohexyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]acetamide (CID 136943038) is 2-cyclohexyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]acetamide.

What is the SMILES notation for 2-cyclohexyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]acetamide?

The canonical SMILES for 2-cyclohexyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]acetamide is CN1CCN(c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(NC(=O)CC7CCCCC7)c6)cc45)nc23)CC1.

What is the InChIKey of 2-cyclohexyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]acetamide?

The InChIKey is RNWACJOITSFJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N9O/c1-39-10-12-40(13-11-39)27-9-5-8-24-30(27)36-31(35-24)29-23-16-25(33-19-26(23)37-38-29)21-15-22(18-32-17-21)34-28(41)14-20-6-3-2-4-7-20/h5,8-9,15-20H,2-4,6-7,10-14H2,1H3,(H,34,41)(H,35,36)(H,37,38).

What are the key properties of 2-cyclohexyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]acetamide?

2-cyclohexyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]acetamide has a molecular weight of 549.68 g/mol, XLogP of 5.22, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]acetamide is sourced from PubChem (CID 136943038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).