cyclobutyl-[[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol

C28H31N9O — CID 137246346

About cyclobutyl-[[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol

cyclobutyl-[[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol (PubChem CID 137246346) has the molecular formula C28H31N9O and a molecular weight of 509.62 g/mol. Its IUPAC name is cyclobutyl-[[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol.

Molecular Properties

• Compound Name: cyclobutyl-[[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol
• PubChem CID: 137246346
• Molecular Formula: C28H31N9O
• Molecular Weight: 509.62 g/mol
• Exact Mass: 509.27
• IUPAC Name: cyclobutyl-[[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol
• SMILES: CN1CCN(c2cccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(NC(O)C7CCC7)c6)cc45)nc23)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/h3,6-7,12-17,28,31,38H,2,4-5,8-11H2,1H3,(H,32,33)(H,30,34,35)
• InChIKey: VDZXCVAUEIOQTG-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 121.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.62
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of cyclobutyl-[[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol (CID 137246346) is cyclobutyl-[[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol.

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

The canonical SMILES for cyclobutyl-[[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol is CN1CCN(c2cccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(NC(O)C7CCC7)c6)cc45)nc23)CC1.

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

The InChIKey is VDZXCVAUEIOQTG-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/h3,6-7,12-17,28,31,38H,2,4-5,8-11H2,1H3,(H,32,33)(H,30,34,35).

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

cyclobutyl-[[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol has a molecular weight of 509.62 g/mol, XLogP of 3.85, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cyclobutyl-[[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol is sourced from PubChem (CID 137246346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).