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

C27H22FN7O3 — CID 66635085

IUPAC9-[(2,4-dimethoxyphenyl)methyl]-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7H-purin-8-one
SMILESCOc1ccc(Cn2c(=O)[nH]c3cnc(-c4nn(Cc5ccccc5F)c5ncccc45)nc32)c(OC)c1
InChIInChI=1S/C27H22FN7O3/c1-37-18-10-9-17(22(12-18)38-2)14-34-26-21(31-27(34)36)13-30-24(32-26)23-19-7-5-11-29-25(19)35(33-23)15-16-6-3-4-8-20(16)28/h3-13H,14-15H2,1-2H3,(H,31,36)
InChIKeyINCSNKFQHIBQKZ-UHFFFAOYSA-N
MW511.52 g/mol
LogP3.78
Rot. Bonds7

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

9-[(2,4-dimethoxyphenyl)methyl]-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7H-purin-8-one (PubChem CID 66635085) has the molecular formula C27H22FN7O3 and a molecular weight of 511.52 g/mol. Its IUPAC name is 9-[(2,4-dimethoxyphenyl)methyl]-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7H-purin-8-one.

Molecular Properties

Compound Name9-[(2,4-dimethoxyphenyl)methyl]-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7H-purin-8-one
PubChem CID66635085
Molecular FormulaC27H22FN7O3
Molecular Weight511.52 g/mol
Exact Mass511.18
IUPAC Name9-[(2,4-dimethoxyphenyl)methyl]-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7H-purin-8-one
SMILESCOc1ccc(Cn2c(=O)[nH]c3cnc(-c4nn(Cc5ccccc5F)c5ncccc45)nc32)c(OC)c1
InChIInChI=1S/C27H22FN7O3/c1-37-18-10-9-17(22(12-18)38-2)14-34-26-21(31-27(34)36)13-30-24(32-26)23-19-7-5-11-29-25(19)35(33-23)15-16-6-3-4-8-20(16)28/h3-13H,14-15H2,1-2H3,(H,31,36)
InChIKeyINCSNKFQHIBQKZ-UHFFFAOYSA-N
XLogP3.78
TPSA112.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.52
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 9-[(2,4-dimethoxyphenyl)methyl]-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7H-purin-8-one?
The IUPAC name of 9-[(2,4-dimethoxyphenyl)methyl]-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7H-purin-8-one (CID 66635085) is 9-[(2,4-dimethoxyphenyl)methyl]-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7H-purin-8-one.
What is the SMILES notation for 9-[(2,4-dimethoxyphenyl)methyl]-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7H-purin-8-one?
The canonical SMILES for 9-[(2,4-dimethoxyphenyl)methyl]-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7H-purin-8-one is COc1ccc(Cn2c(=O)[nH]c3cnc(-c4nn(Cc5ccccc5F)c5ncccc45)nc32)c(OC)c1.
What is the InChIKey of 9-[(2,4-dimethoxyphenyl)methyl]-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7H-purin-8-one?
The InChIKey is INCSNKFQHIBQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN7O3/c1-37-18-10-9-17(22(12-18)38-2)14-34-26-21(31-27(34)36)13-30-24(32-26)23-19-7-5-11-29-25(19)35(33-23)15-16-6-3-4-8-20(16)28/h3-13H,14-15H2,1-2H3,(H,31,36).
What are the key properties of 9-[(2,4-dimethoxyphenyl)methyl]-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7H-purin-8-one?
9-[(2,4-dimethoxyphenyl)methyl]-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7H-purin-8-one has a molecular weight of 511.52 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2,4-dimethoxyphenyl)methyl]-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7H-purin-8-one is sourced from PubChem (CID 66635085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).