4-[(3-amino-5-fluoro-2H-pyrazolo[3,4-b]pyridin-6-yl)amino]-1,3-dihydrobenzimidazol-2-one

C13H10FN7O — CID 150001038

IUPAC4-[(3-amino-5-fluoro-2H-pyrazolo[3,4-b]pyridin-6-yl)amino]-1,3-dihydrobenzimidazol-2-one
SMILESNc1[nH]nc2nc(Nc3cccc4[nH]c(=O)[nH]c34)c(F)cc12
InChIInChI=1S/C13H10FN7O/c14-6-4-5-10(15)20-21-11(5)19-12(6)16-7-2-1-3-8-9(7)18-13(22)17-8/h1-4H,(H2,17,18,22)(H4,15,16,19,20,21)
InChIKeyDBHISYGGDGUKDS-UHFFFAOYSA-N
MW299.27 g/mol
LogP1.59
Rot. Bonds2

About 4-[(3-amino-5-fluoro-2H-pyrazolo[3,4-b]pyridin-6-yl)amino]-1,3-dihydrobenzimidazol-2-one

4-[(3-amino-5-fluoro-2H-pyrazolo[3,4-b]pyridin-6-yl)amino]-1,3-dihydrobenzimidazol-2-one (PubChem CID 150001038) has the molecular formula C13H10FN7O and a molecular weight of 299.27 g/mol. Its IUPAC name is 4-[(3-amino-5-fluoro-2H-pyrazolo[3,4-b]pyridin-6-yl)amino]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name4-[(3-amino-5-fluoro-2H-pyrazolo[3,4-b]pyridin-6-yl)amino]-1,3-dihydrobenzimidazol-2-one
PubChem CID150001038
Molecular FormulaC13H10FN7O
Molecular Weight299.27 g/mol
Exact Mass299.09
IUPAC Name4-[(3-amino-5-fluoro-2H-pyrazolo[3,4-b]pyridin-6-yl)amino]-1,3-dihydrobenzimidazol-2-one
SMILESNc1[nH]nc2nc(Nc3cccc4[nH]c(=O)[nH]c34)c(F)cc12
InChIInChI=1S/C13H10FN7O/c14-6-4-5-10(15)20-21-11(5)19-12(6)16-7-2-1-3-8-9(7)18-13(22)17-8/h1-4H,(H2,17,18,22)(H4,15,16,19,20,21)
InChIKeyDBHISYGGDGUKDS-UHFFFAOYSA-N
XLogP1.59
TPSA128.27 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.27
LogP ≤ 51.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-amino-5-fluoro-2H-pyrazolo[3,4-b]pyridin-6-yl)amino]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 4-[(3-amino-5-fluoro-2H-pyrazolo[3,4-b]pyridin-6-yl)amino]-1,3-dihydrobenzimidazol-2-one (CID 150001038) is 4-[(3-amino-5-fluoro-2H-pyrazolo[3,4-b]pyridin-6-yl)amino]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 4-[(3-amino-5-fluoro-2H-pyrazolo[3,4-b]pyridin-6-yl)amino]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 4-[(3-amino-5-fluoro-2H-pyrazolo[3,4-b]pyridin-6-yl)amino]-1,3-dihydrobenzimidazol-2-one is Nc1[nH]nc2nc(Nc3cccc4[nH]c(=O)[nH]c34)c(F)cc12.
What is the InChIKey of 4-[(3-amino-5-fluoro-2H-pyrazolo[3,4-b]pyridin-6-yl)amino]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is DBHISYGGDGUKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN7O/c14-6-4-5-10(15)20-21-11(5)19-12(6)16-7-2-1-3-8-9(7)18-13(22)17-8/h1-4H,(H2,17,18,22)(H4,15,16,19,20,21).
What are the key properties of 4-[(3-amino-5-fluoro-2H-pyrazolo[3,4-b]pyridin-6-yl)amino]-1,3-dihydrobenzimidazol-2-one?
4-[(3-amino-5-fluoro-2H-pyrazolo[3,4-b]pyridin-6-yl)amino]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 299.27 g/mol, XLogP of 1.59, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-amino-5-fluoro-2H-pyrazolo[3,4-b]pyridin-6-yl)amino]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 150001038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).