1-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-2-phenylethanol

C36H34FN9O — CID 139314280

IUPAC1-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-2-phenylethanol
SMILESCN(C)CCNc1cc(F)cc(-c2cccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(NC(O)Cc7ccccc7)c6)cc45)nc23)c1
InChIInChI=1S/C36H34FN9O/c1-46(2)12-11-39-27-15-23(14-26(37)18-27)29-9-6-10-31-33(29)43-36(42-31)34-30-17-25(20-40-35(30)45-44-34)24-16-28(21-38-19-24)41-32(47)13-22-7-4-3-5-8-22/h3-10,14-21,32,39,41,47H,11-13H2,1-2H3,(H,42,43)(H,40,44,45)
InChIKeyKMPMQQUMXIVZGC-UHFFFAOYSA-N
MW627.73 g/mol
LogP6.32
Rot. Bonds11

About 1-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-2-phenylethanol

1-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-2-phenylethanol (PubChem CID 139314280) has the molecular formula C36H34FN9O and a molecular weight of 627.73 g/mol. Its IUPAC name is 1-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-2-phenylethanol.

Molecular Properties

Compound Name1-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-2-phenylethanol
PubChem CID139314280
Molecular FormulaC36H34FN9O
Molecular Weight627.73 g/mol
Exact Mass627.29
IUPAC Name1-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-2-phenylethanol
SMILESCN(C)CCNc1cc(F)cc(-c2cccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(NC(O)Cc7ccccc7)c6)cc45)nc23)c1
InChIInChI=1S/C36H34FN9O/c1-46(2)12-11-39-27-15-23(14-26(37)18-27)29-9-6-10-31-33(29)43-36(42-31)34-30-17-25(20-40-35(30)45-44-34)24-16-28(21-38-19-24)41-32(47)13-22-7-4-3-5-8-22/h3-10,14-21,32,39,41,47H,11-13H2,1-2H3,(H,42,43)(H,40,44,45)
InChIKeyKMPMQQUMXIVZGC-UHFFFAOYSA-N
XLogP6.32
TPSA130.67 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.73
LogP ≤ 56.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-2-phenylethanol?
The IUPAC name of 1-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-2-phenylethanol (CID 139314280) is 1-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-2-phenylethanol.
What is the SMILES notation for 1-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-2-phenylethanol?
The canonical SMILES for 1-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-2-phenylethanol is CN(C)CCNc1cc(F)cc(-c2cccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(NC(O)Cc7ccccc7)c6)cc45)nc23)c1.
What is the InChIKey of 1-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-2-phenylethanol?
The InChIKey is KMPMQQUMXIVZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34FN9O/c1-46(2)12-11-39-27-15-23(14-26(37)18-27)29-9-6-10-31-33(29)43-36(42-31)34-30-17-25(20-40-35(30)45-44-34)24-16-28(21-38-19-24)41-32(47)13-22-7-4-3-5-8-22/h3-10,14-21,32,39,41,47H,11-13H2,1-2H3,(H,42,43)(H,40,44,45).
What are the key properties of 1-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-2-phenylethanol?
1-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-2-phenylethanol has a molecular weight of 627.73 g/mol, XLogP of 6.32, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-2-phenylethanol is sourced from PubChem (CID 139314280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).