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

C27H24FN7OS — CID 137130554

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

1-[[5-[3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol (PubChem CID 137130554) has the molecular formula C27H24FN7OS and a molecular weight of 513.60 g/mol. Its IUPAC name is 1-[[5-[3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol.

Molecular Properties

• Compound Name: 1-[[5-[3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol
• PubChem CID: 137130554
• Molecular Formula: C27H24FN7OS
• Molecular Weight: 513.60 g/mol
• Exact Mass: 513.17
• IUPAC Name: 1-[[5-[3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol
• SMILES: CC(C)CC(O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6ccc(F)s6)cccc5[nH]4)c3c2)c1
• InChI: InChI=1S/C27H24FN7OS/c1-14(2)8-23(36)31-17-9-15(11-29-13-17)16-10-19-25(34-35-26(19)30-12-16)27-32-20-5-3-4-18(24(20)33-27)21-6-7-22(28)37-21/h3-7,9-14,23,31,36H,8H2,1-2H3,(H,32,33)(H,30,34,35)
• InChIKey: OQMFEPXVVFUQOU-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 115.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.60
LogP ≤ 5	6.21
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 1-[[5-[3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol?

The IUPAC name of 1-[[5-[3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol (CID 137130554) is 1-[[5-[3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol.

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

The canonical SMILES for 1-[[5-[3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol is CC(C)CC(O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6ccc(F)s6)cccc5[nH]4)c3c2)c1.

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

The InChIKey is OQMFEPXVVFUQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN7OS/c1-14(2)8-23(36)31-17-9-15(11-29-13-17)16-10-19-25(34-35-26(19)30-12-16)27-32-20-5-3-4-18(24(20)33-27)21-6-7-22(28)37-21/h3-7,9-14,23,31,36H,8H2,1-2H3,(H,32,33)(H,30,34,35).

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

1-[[5-[3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol has a molecular weight of 513.60 g/mol, XLogP of 6.21, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol is sourced from PubChem (CID 137130554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).