1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol

C35H37FN8O2 — CID 137230385

About 1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol

1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol (PubChem CID 137230385) has the molecular formula C35H37FN8O2 and a molecular weight of 620.73 g/mol. Its IUPAC name is 1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol.

Molecular Properties

• Compound Name: 1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol
• PubChem CID: 137230385
• Molecular Formula: C35H37FN8O2
• Molecular Weight: 620.73 g/mol
• Exact Mass: 620.30
• IUPAC Name: 1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol
• SMILES: CC(C)CC(O)Nc1cncc(-c2cc3c(-c4nc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cccc5[nH]4)n[nH]c3cn2)c1
• InChI: InChI=1S/C35H37FN8O2/c1-21(2)12-32(45)39-25-14-23(18-37-19-25)30-17-28-31(20-38-30)42-43-34(28)35-40-29-7-5-6-27(33(29)41-35)22-13-24(36)16-26(15-22)46-11-10-44-8-3-4-9-44/h5-7,13-21,32,39,45H,3-4,8-12H2,1-2H3,(H,40,41)(H,42,43)
• InChIKey: SAJPGWLSOCTXKG-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 127.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.73
LogP ≤ 5	6.62
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-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol?

The IUPAC name of 1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol (CID 137230385) is 1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol.

What is the SMILES notation for 1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol?

The canonical SMILES for 1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol is CC(C)CC(O)Nc1cncc(-c2cc3c(-c4nc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cccc5[nH]4)n[nH]c3cn2)c1.

What is the InChIKey of 1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol?

The InChIKey is SAJPGWLSOCTXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37FN8O2/c1-21(2)12-32(45)39-25-14-23(18-37-19-25)30-17-28-31(20-38-30)42-43-34(28)35-40-29-7-5-6-27(33(29)41-35)22-13-24(36)16-26(15-22)46-11-10-44-8-3-4-9-44/h5-7,13-21,32,39,45H,3-4,8-12H2,1-2H3,(H,40,41)(H,42,43).

What are the key properties of 1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol?

1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol has a molecular weight of 620.73 g/mol, XLogP of 6.62, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol is sourced from PubChem (CID 137230385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).