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

C27H21F2N7O3 — CID 66614016

IUPAC9-[(2,4-dimethoxyphenyl)methyl]-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7H-purin-8-one
SMILESCOc1ccc(Cn2c(=O)[nH]c3cnc(-c4nn(Cc5ccccc5F)c5ncc(F)cc45)nc32)c(OC)c1
InChIInChI=1S/C27H21F2N7O3/c1-38-18-8-7-16(22(10-18)39-2)13-35-26-21(32-27(35)37)12-30-24(33-26)23-19-9-17(28)11-31-25(19)36(34-23)14-15-5-3-4-6-20(15)29/h3-12H,13-14H2,1-2H3,(H,32,37)
InChIKeyGGYYFDYXMJDNFU-UHFFFAOYSA-N
MW529.51 g/mol
LogP3.92
Rot. Bonds7

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

9-[(2,4-dimethoxyphenyl)methyl]-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7H-purin-8-one (PubChem CID 66614016) has the molecular formula C27H21F2N7O3 and a molecular weight of 529.51 g/mol. Its IUPAC name is 9-[(2,4-dimethoxyphenyl)methyl]-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7H-purin-8-one.

Molecular Properties

Compound Name9-[(2,4-dimethoxyphenyl)methyl]-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7H-purin-8-one
PubChem CID66614016
Molecular FormulaC27H21F2N7O3
Molecular Weight529.51 g/mol
Exact Mass529.17
IUPAC Name9-[(2,4-dimethoxyphenyl)methyl]-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7H-purin-8-one
SMILESCOc1ccc(Cn2c(=O)[nH]c3cnc(-c4nn(Cc5ccccc5F)c5ncc(F)cc45)nc32)c(OC)c1
InChIInChI=1S/C27H21F2N7O3/c1-38-18-8-7-16(22(10-18)39-2)13-35-26-21(32-27(35)37)12-30-24(33-26)23-19-9-17(28)11-31-25(19)36(34-23)14-15-5-3-4-6-20(15)29/h3-12H,13-14H2,1-2H3,(H,32,37)
InChIKeyGGYYFDYXMJDNFU-UHFFFAOYSA-N
XLogP3.92
TPSA112.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.51
LogP ≤ 53.92
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-[5-fluoro-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-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7H-purin-8-one (CID 66614016) is 9-[(2,4-dimethoxyphenyl)methyl]-2-[5-fluoro-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-[5-fluoro-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-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7H-purin-8-one is COc1ccc(Cn2c(=O)[nH]c3cnc(-c4nn(Cc5ccccc5F)c5ncc(F)cc45)nc32)c(OC)c1.
What is the InChIKey of 9-[(2,4-dimethoxyphenyl)methyl]-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7H-purin-8-one?
The InChIKey is GGYYFDYXMJDNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F2N7O3/c1-38-18-8-7-16(22(10-18)39-2)13-35-26-21(32-27(35)37)12-30-24(33-26)23-19-9-17(28)11-31-25(19)36(34-23)14-15-5-3-4-6-20(15)29/h3-12H,13-14H2,1-2H3,(H,32,37).
What are the key properties of 9-[(2,4-dimethoxyphenyl)methyl]-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7H-purin-8-one?
9-[(2,4-dimethoxyphenyl)methyl]-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7H-purin-8-one has a molecular weight of 529.51 g/mol, XLogP of 3.92, 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-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7H-purin-8-one is sourced from PubChem (CID 66614016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).