N-[5-[3-[4-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide

C28H31N9O — CID 90078651

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

N-[5-[3-[4-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide (PubChem CID 90078651) has the molecular formula C28H31N9O and a molecular weight of 509.62 g/mol. Its IUPAC name is N-[5-[3-[4-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide.

Molecular Properties

• Compound Name: N-[5-[3-[4-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide
• PubChem CID: 90078651
• Molecular Formula: C28H31N9O
• Molecular Weight: 509.62 g/mol
• Exact Mass: 509.27
• IUPAC Name: N-[5-[3-[4-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide
• SMILES: CN1CCN(c2cccc3c2NC(c2[nH]nc4ncc(-c5cncc(NC(=O)C6CCC6)c5)cc24)N3)CC1
• InChI: InChI=1S/C28H31N9O/c1-36-8-10-37(11-9-36)23-7-3-6-22-25(23)33-27(32-22)24-21-13-19(15-30-26(21)35-34-24)18-12-20(16-29-14-18)31-28(38)17-4-2-5-17/h3,6-7,12-17,27,32-33H,2,4-5,8-11H2,1H3,(H,31,38)(H,30,34,35)
• InChIKey: PVIQQDIGKWCYEW-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 114.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.62
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[5-[3-[4-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide (CID 90078651) is N-[5-[3-[4-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide.

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

The canonical SMILES for N-[5-[3-[4-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide is CN1CCN(c2cccc3c2NC(c2[nH]nc4ncc(-c5cncc(NC(=O)C6CCC6)c5)cc24)N3)CC1.

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

The InChIKey is PVIQQDIGKWCYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N9O/c1-36-8-10-37(11-9-36)23-7-3-6-22-25(23)33-27(32-22)24-21-13-19(15-30-26(21)35-34-24)18-12-20(16-29-14-18)31-28(38)17-4-2-5-17/h3,6-7,12-17,27,32-33H,2,4-5,8-11H2,1H3,(H,31,38)(H,30,34,35).

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

N-[5-[3-[4-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide has a molecular weight of 509.62 g/mol, XLogP of 4.05, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[4-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide is sourced from PubChem (CID 90078651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).