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

C28H25FN8O — CID 136943201

IUPAC5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine
SMILESCN(C)CCOc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(N)c6)cc45)nc23)c1
InChIInChI=1S/C28H25FN8O/c1-37(2)6-7-38-20-10-16(8-18(29)11-20)21-4-3-5-23-26(21)34-28(33-23)27-22-12-24(32-15-25(22)35-36-27)17-9-19(30)14-31-13-17/h3-5,8-15H,6-7,30H2,1-2H3,(H,33,34)(H,35,36)
InChIKeyISPAPQMGMAKHFC-UHFFFAOYSA-N
MW508.56 g/mol
LogP4.89
Rot. Bonds7

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

5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine (PubChem CID 136943201) has the molecular formula C28H25FN8O and a molecular weight of 508.56 g/mol. Its IUPAC name is 5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine.

Molecular Properties

Compound Name5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine
PubChem CID136943201
Molecular FormulaC28H25FN8O
Molecular Weight508.56 g/mol
Exact Mass508.21
IUPAC Name5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine
SMILESCN(C)CCOc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(N)c6)cc45)nc23)c1
InChIInChI=1S/C28H25FN8O/c1-37(2)6-7-38-20-10-16(8-18(29)11-20)21-4-3-5-23-26(21)34-28(33-23)27-22-12-24(32-15-25(22)35-36-27)17-9-19(30)14-31-13-17/h3-5,8-15H,6-7,30H2,1-2H3,(H,33,34)(H,35,36)
InChIKeyISPAPQMGMAKHFC-UHFFFAOYSA-N
XLogP4.89
TPSA121.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.56
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine with MolForge

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Related Compounds

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AZ-Tak1
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N-((5-(3-(5-methoxy-1H-benzo[d]imidazol-2-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl)pyridin-3-yl)methyl)ethanamine
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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine?
The IUPAC name of 5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine (CID 136943201) is 5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine.
What is the SMILES notation for 5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine?
The canonical SMILES for 5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine is CN(C)CCOc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(N)c6)cc45)nc23)c1.
What is the InChIKey of 5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine?
The InChIKey is ISPAPQMGMAKHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN8O/c1-37(2)6-7-38-20-10-16(8-18(29)11-20)21-4-3-5-23-26(21)34-28(33-23)27-22-12-24(32-15-25(22)35-36-27)17-9-19(30)14-31-13-17/h3-5,8-15H,6-7,30H2,1-2H3,(H,33,34)(H,35,36).
What are the key properties of 5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine?
5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine has a molecular weight of 508.56 g/mol, XLogP of 4.89, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine is sourced from PubChem (CID 136943201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).