1-[5-[2-[5-[5-[(1-hydroxy-3-methylbutyl)amino]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone

C29H27N7O2S — CID 137291823

About 1-[5-[2-[5-[5-[(1-hydroxy-3-methylbutyl)amino]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone

1-[5-[2-[5-[5-[(1-hydroxy-3-methylbutyl)amino]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone (PubChem CID 137291823) has the molecular formula C29H27N7O2S and a molecular weight of 537.65 g/mol. Its IUPAC name is 1-[5-[2-[5-[5-[(1-hydroxy-3-methylbutyl)amino]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[5-[2-[5-[5-[(1-hydroxy-3-methylbutyl)amino]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone
• PubChem CID: 137291823
• Molecular Formula: C29H27N7O2S
• Molecular Weight: 537.65 g/mol
• Exact Mass: 537.19
• IUPAC Name: 1-[5-[2-[5-[5-[(1-hydroxy-3-methylbutyl)amino]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone
• SMILES: CC(=O)c1ccc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(NC(O)CC(C)C)c6)cc45)nc23)s1
• InChI: InChI=1S/C29H27N7O2S/c1-15(2)9-26(38)32-18-10-17(12-30-13-18)22-11-20-23(14-31-22)35-36-28(20)29-33-21-6-4-5-19(27(21)34-29)25-8-7-24(39-25)16(3)37/h4-8,10-15,26,32,38H,9H2,1-3H3,(H,33,34)(H,35,36)
• InChIKey: GKRNBTHRMRBZOC-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 132.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.65
LogP ≤ 5	6.27
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 1-[5-[2-[5-[5-[(1-hydroxy-3-methylbutyl)amino]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone?

The IUPAC name of 1-[5-[2-[5-[5-[(1-hydroxy-3-methylbutyl)amino]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone (CID 137291823) is 1-[5-[2-[5-[5-[(1-hydroxy-3-methylbutyl)amino]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone.

What is the SMILES notation for 1-[5-[2-[5-[5-[(1-hydroxy-3-methylbutyl)amino]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone?

The canonical SMILES for 1-[5-[2-[5-[5-[(1-hydroxy-3-methylbutyl)amino]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone is CC(=O)c1ccc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(NC(O)CC(C)C)c6)cc45)nc23)s1.

What is the InChIKey of 1-[5-[2-[5-[5-[(1-hydroxy-3-methylbutyl)amino]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone?

The InChIKey is GKRNBTHRMRBZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N7O2S/c1-15(2)9-26(38)32-18-10-17(12-30-13-18)22-11-20-23(14-31-22)35-36-28(20)29-33-21-6-4-5-19(27(21)34-29)25-8-7-24(39-25)16(3)37/h4-8,10-15,26,32,38H,9H2,1-3H3,(H,33,34)(H,35,36).

What are the key properties of 1-[5-[2-[5-[5-[(1-hydroxy-3-methylbutyl)amino]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone?

1-[5-[2-[5-[5-[(1-hydroxy-3-methylbutyl)amino]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone has a molecular weight of 537.65 g/mol, XLogP of 6.27, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-[5-[5-[(1-hydroxy-3-methylbutyl)amino]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone is sourced from PubChem (CID 137291823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).