5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-ol

C28H25FN8O — CID 136943193

IUPAC5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-ol
SMILESCN(C)CCNc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(O)c6)cc45)nc23)c1
InChIInChI=1S/C28H25FN8O/c1-37(2)7-6-31-19-9-16(8-18(29)11-19)21-4-3-5-23-26(21)34-28(33-23)27-22-12-24(32-15-25(22)35-36-27)17-10-20(38)14-30-13-17/h3-5,8-15,31,38H,6-7H2,1-2H3,(H,33,34)(H,35,36)
InChIKeyJFANUKCPBGTJTD-UHFFFAOYSA-N
MW508.56 g/mol
LogP5.05
Rot. Bonds7

About 5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-ol

5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-ol (PubChem CID 136943193) has the molecular formula C28H25FN8O and a molecular weight of 508.56 g/mol. Its IUPAC name is 5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-ol.

Molecular Properties

Compound Name5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-ol
PubChem CID136943193
Molecular FormulaC28H25FN8O
Molecular Weight508.56 g/mol
Exact Mass508.21
IUPAC Name5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-ol
SMILESCN(C)CCNc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(O)c6)cc45)nc23)c1
InChIInChI=1S/C28H25FN8O/c1-37(2)7-6-31-19-9-16(8-18(29)11-19)21-4-3-5-23-26(21)34-28(33-23)27-22-12-24(32-15-25(22)35-36-27)17-10-20(38)14-30-13-17/h3-5,8-15,31,38H,6-7H2,1-2H3,(H,33,34)(H,35,36)
InChIKeyJFANUKCPBGTJTD-UHFFFAOYSA-N
XLogP5.05
TPSA118.64 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.56
LogP ≤ 55.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide
CID 136942452
N-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
CID 136942453
2-(dimethylamino)-N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]acetamide
CID 136943397
5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-ol
CID 138603239
N-[3-fluoro-5-[2-(4-fluoro-5-pyridin-3-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-benzimidazol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine
CID 136942876
N-[3-fluoro-5-[2-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]phenyl]-N',N'-dimethylethane-1,2-diamine
CID 136946701
N-[3-[2-[5-[5-(dimethylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
CID 137055761
N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide
CID 136943282
2-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine
CID 136946182
1-[[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-2-methylpropan-1-ol
CID 137291807
3-fluoro-5-[2-(5-pyridin-3-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-benzimidazol-4-yl]phenol
CID 136943288
1-[[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol
CID 137230387

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-ol?
The IUPAC name of 5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-ol (CID 136943193) is 5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-ol.
What is the SMILES notation for 5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-ol?
The canonical SMILES for 5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-ol is CN(C)CCNc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(O)c6)cc45)nc23)c1.
What is the InChIKey of 5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-ol?
The InChIKey is JFANUKCPBGTJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN8O/c1-37(2)7-6-31-19-9-16(8-18(29)11-19)21-4-3-5-23-26(21)34-28(33-23)27-22-12-24(32-15-25(22)35-36-27)17-10-20(38)14-30-13-17/h3-5,8-15,31,38H,6-7H2,1-2H3,(H,33,34)(H,35,36).
What are the key properties of 5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-ol?
5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-ol has a molecular weight of 508.56 g/mol, XLogP of 5.05, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-ol is sourced from PubChem (CID 136943193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).