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

C20H15F3N8O — CID 56928736

IUPAC6-amino-7-(2,2-difluoroethyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-9H-purin-8-one
SMILESNc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc2[nH]c(=O)n(CC(F)F)c12
InChIInChI=1S/C20H15F3N8O/c21-12-6-2-1-4-10(12)8-31-19-11(5-3-7-25-19)14(29-31)17-26-16(24)15-18(27-17)28-20(32)30(15)9-13(22)23/h1-7,13H,8-9H2,(H3,24,26,27,28,32)
InChIKeyVHGMICBSZXBRHB-UHFFFAOYSA-N
MW440.39 g/mol
LogP2.57
Rot. Bonds5

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

6-amino-7-(2,2-difluoroethyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-9H-purin-8-one (PubChem CID 56928736) has the molecular formula C20H15F3N8O and a molecular weight of 440.39 g/mol. Its IUPAC name is 6-amino-7-(2,2-difluoroethyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-9H-purin-8-one.

Molecular Properties

Compound Name6-amino-7-(2,2-difluoroethyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-9H-purin-8-one
PubChem CID56928736
Molecular FormulaC20H15F3N8O
Molecular Weight440.39 g/mol
Exact Mass440.13
IUPAC Name6-amino-7-(2,2-difluoroethyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-9H-purin-8-one
SMILESNc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc2[nH]c(=O)n(CC(F)F)c12
InChIInChI=1S/C20H15F3N8O/c21-12-6-2-1-4-10(12)8-31-19-11(5-3-7-25-19)14(29-31)17-26-16(24)15-18(27-17)28-20(32)30(15)9-13(22)23/h1-7,13H,8-9H2,(H3,24,26,27,28,32)
InChIKeyVHGMICBSZXBRHB-UHFFFAOYSA-N
XLogP2.57
TPSA120.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.39
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

7-(2,2-difluoroethyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-iodo-9H-purin-8-one
CID 87085208
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
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
3-[4,6-diamino-5-(sulfinamoylamino)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine
CID 130245216
[[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]amino] propanoate
CID 174450727
5-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2H-triazolo[4,5-d]pyrimidin-7-amine
CID 66613971
6-(1-fluoroethyl)-3-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-1,2,4-triazin-5-amine
CID 71612612
2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(1-methylsulfinylethyl)pyrimidine-4,6-diamine
CID 157098050
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
5-N-cyclopropyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-N-methylpyrimidine-4,5,6-triamine
CID 163681818

Frequently Asked Questions

What is the IUPAC name of 6-amino-7-(2,2-difluoroethyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-9H-purin-8-one?
The IUPAC name of 6-amino-7-(2,2-difluoroethyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-9H-purin-8-one (CID 56928736) is 6-amino-7-(2,2-difluoroethyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-9H-purin-8-one.
What is the SMILES notation for 6-amino-7-(2,2-difluoroethyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-9H-purin-8-one?
The canonical SMILES for 6-amino-7-(2,2-difluoroethyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-9H-purin-8-one is Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc2[nH]c(=O)n(CC(F)F)c12.
What is the InChIKey of 6-amino-7-(2,2-difluoroethyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-9H-purin-8-one?
The InChIKey is VHGMICBSZXBRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N8O/c21-12-6-2-1-4-10(12)8-31-19-11(5-3-7-25-19)14(29-31)17-26-16(24)15-18(27-17)28-20(32)30(15)9-13(22)23/h1-7,13H,8-9H2,(H3,24,26,27,28,32).
What are the key properties of 6-amino-7-(2,2-difluoroethyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-9H-purin-8-one?
6-amino-7-(2,2-difluoroethyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-9H-purin-8-one has a molecular weight of 440.39 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7-(2,2-difluoroethyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-9H-purin-8-one is sourced from PubChem (CID 56928736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).