6-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-(2,2,2-trifluoroethyl)-9H-purin-8-one

C20H14F4N8O — CID 56847714

IUPAC6-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-(2,2,2-trifluoroethyl)-9H-purin-8-one
SMILESNc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc2[nH]c(=O)n(CC(F)(F)F)c12
InChIInChI=1S/C20H14F4N8O/c21-12-6-2-1-4-10(12)8-32-18-11(5-3-7-26-18)13(30-32)16-27-15(25)14-17(28-16)29-19(33)31(14)9-20(22,23)24/h1-7H,8-9H2,(H3,25,27,28,29,33)
InChIKeyRNWCXIABEXISAP-UHFFFAOYSA-N
MW458.38 g/mol
LogP2.86
Rot. Bonds4

About 6-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-(2,2,2-trifluoroethyl)-9H-purin-8-one

6-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-(2,2,2-trifluoroethyl)-9H-purin-8-one (PubChem CID 56847714) has the molecular formula C20H14F4N8O and a molecular weight of 458.38 g/mol. Its IUPAC name is 6-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-(2,2,2-trifluoroethyl)-9H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-(2,2,2-trifluoroethyl)-9H-purin-8-one
PubChem CID56847714
Molecular FormulaC20H14F4N8O
Molecular Weight458.38 g/mol
Exact Mass458.12
IUPAC Name6-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-(2,2,2-trifluoroethyl)-9H-purin-8-one
SMILESNc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc2[nH]c(=O)n(CC(F)(F)F)c12
InChIInChI=1S/C20H14F4N8O/c21-12-6-2-1-4-10(12)8-32-18-11(5-3-7-26-18)13(30-32)16-27-15(25)14-17(28-16)29-19(33)31(14)9-20(22,23)24/h1-7H,8-9H2,(H3,25,27,28,29,33)
InChIKeyRNWCXIABEXISAP-UHFFFAOYSA-N
XLogP2.86
TPSA120.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.38
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

6-amino-7-(2,2-difluoroethyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-9H-purin-8-one
CID 56928736
7-(2,2-difluoroethyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-iodo-9H-purin-8-one
CID 87085208
4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-methyl-8H-pteridin-7-one
CID 66614104
2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-N-methylpyrimidine-4,5,6-triamine
CID 131874918
5-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2H-triazolo[4,5-d]pyrimidin-7-amine
CID 66613971
3-[4,6-diamino-5-(sulfinamoylamino)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine
CID 130245216
4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
CID 56598551
2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(1-methylsulfinylethyl)pyrimidine-4,6-diamine
CID 157098050
2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-9H-purin-8-one
CID 66614130
5-N-cyclobutyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidine-4,5,6-triamine
CID 66635083
2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-(hydroxymethyl)-7,9-dihydropurin-8-one
CID 66614260
3-[4,6-diamino-5-[methyl(methylsulfamoyl)amino]pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine
CID 130244883

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-(2,2,2-trifluoroethyl)-9H-purin-8-one?
The IUPAC name of 6-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-(2,2,2-trifluoroethyl)-9H-purin-8-one (CID 56847714) is 6-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-(2,2,2-trifluoroethyl)-9H-purin-8-one.
What is the SMILES notation for 6-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-(2,2,2-trifluoroethyl)-9H-purin-8-one?
The canonical SMILES for 6-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-(2,2,2-trifluoroethyl)-9H-purin-8-one is Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc2[nH]c(=O)n(CC(F)(F)F)c12.
What is the InChIKey of 6-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-(2,2,2-trifluoroethyl)-9H-purin-8-one?
The InChIKey is RNWCXIABEXISAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F4N8O/c21-12-6-2-1-4-10(12)8-32-18-11(5-3-7-26-18)13(30-32)16-27-15(25)14-17(28-16)29-19(33)31(14)9-20(22,23)24/h1-7H,8-9H2,(H3,25,27,28,29,33).
What are the key properties of 6-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-(2,2,2-trifluoroethyl)-9H-purin-8-one?
6-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-(2,2,2-trifluoroethyl)-9H-purin-8-one has a molecular weight of 458.38 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-(2,2,2-trifluoroethyl)-9H-purin-8-one is sourced from PubChem (CID 56847714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).