3,3-dimethyl-1-[[5-[3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]butan-1-ol

C29H34N8O — CID 137246361

About 3,3-dimethyl-1-[[5-[3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]butan-1-ol

3,3-dimethyl-1-[[5-[3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]butan-1-ol (PubChem CID 137246361) has the molecular formula C29H34N8O and a molecular weight of 510.65 g/mol. Its IUPAC name is 3,3-dimethyl-1-[[5-[3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]butan-1-ol.

Molecular Properties

• Compound Name: 3,3-dimethyl-1-[[5-[3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]butan-1-ol
• PubChem CID: 137246361
• Molecular Formula: C29H34N8O
• Molecular Weight: 510.65 g/mol
• Exact Mass: 510.29
• IUPAC Name: 3,3-dimethyl-1-[[5-[3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]butan-1-ol
• SMILES: CC(C)(C)CC(O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(N6CCCCC6)cccc5[nH]4)c3c2)c1
• InChI: InChI=1S/C29H34N8O/c1-29(2,3)14-24(38)32-20-12-18(15-30-17-20)19-13-21-25(35-36-27(21)31-16-19)28-33-22-8-7-9-23(26(22)34-28)37-10-5-4-6-11-37/h7-9,12-13,15-17,24,32,38H,4-6,10-11,14H2,1-3H3,(H,33,34)(H,31,35,36)
• InChIKey: PFTWTJAIXNBNKW-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 118.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.65
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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 3,3-dimethyl-1-[[5-[3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]butan-1-ol?

The IUPAC name of 3,3-dimethyl-1-[[5-[3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]butan-1-ol (CID 137246361) is 3,3-dimethyl-1-[[5-[3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]butan-1-ol.

What is the SMILES notation for 3,3-dimethyl-1-[[5-[3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]butan-1-ol?

The canonical SMILES for 3,3-dimethyl-1-[[5-[3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]butan-1-ol is CC(C)(C)CC(O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(N6CCCCC6)cccc5[nH]4)c3c2)c1.

What is the InChIKey of 3,3-dimethyl-1-[[5-[3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]butan-1-ol?

The InChIKey is PFTWTJAIXNBNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N8O/c1-29(2,3)14-24(38)32-20-12-18(15-30-17-20)19-13-21-25(35-36-27(21)31-16-19)28-33-22-8-7-9-23(26(22)34-28)37-10-5-4-6-11-37/h7-9,12-13,15-17,24,32,38H,4-6,10-11,14H2,1-3H3,(H,33,34)(H,31,35,36).

What are the key properties of 3,3-dimethyl-1-[[5-[3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]butan-1-ol?

3,3-dimethyl-1-[[5-[3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]butan-1-ol has a molecular weight of 510.65 g/mol, XLogP of 5.72, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dimethyl-1-[[5-[3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]butan-1-ol is sourced from PubChem (CID 137246361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).