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

C30H23F6N7O3 — CID 86720058

IUPAC9-[(2,4-dimethoxyphenyl)methyl]-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-(2,2,3,3,3-pentafluoropropyl)purin-8-one
SMILESCOc1ccc(Cn2c(=O)n(CC(F)(F)C(F)(F)F)c3cnc(-c4nn(Cc5ccccc5F)c5ncccc45)nc32)c(OC)c1
InChIInChI=1S/C30H23F6N7O3/c1-45-19-10-9-18(23(12-19)46-2)14-41-27-22(42(28(41)44)16-29(32,33)30(34,35)36)13-38-25(39-27)24-20-7-5-11-37-26(20)43(40-24)15-17-6-3-4-8-21(17)31/h3-13H,14-16H2,1-2H3
InChIKeyXGCBWTPGYJFJRI-UHFFFAOYSA-N
MW643.55 g/mol
LogP5.46
Rot. Bonds9

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

9-[(2,4-dimethoxyphenyl)methyl]-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-(2,2,3,3,3-pentafluoropropyl)purin-8-one (PubChem CID 86720058) has the molecular formula C30H23F6N7O3 and a molecular weight of 643.55 g/mol. Its IUPAC name is 9-[(2,4-dimethoxyphenyl)methyl]-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-(2,2,3,3,3-pentafluoropropyl)purin-8-one.

Molecular Properties

Compound Name9-[(2,4-dimethoxyphenyl)methyl]-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-(2,2,3,3,3-pentafluoropropyl)purin-8-one
PubChem CID86720058
Molecular FormulaC30H23F6N7O3
Molecular Weight643.55 g/mol
Exact Mass643.18
IUPAC Name9-[(2,4-dimethoxyphenyl)methyl]-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-(2,2,3,3,3-pentafluoropropyl)purin-8-one
SMILESCOc1ccc(Cn2c(=O)n(CC(F)(F)C(F)(F)F)c3cnc(-c4nn(Cc5ccccc5F)c5ncccc45)nc32)c(OC)c1
InChIInChI=1S/C30H23F6N7O3/c1-45-19-10-9-18(23(12-19)46-2)14-41-27-22(42(28(41)44)16-29(32,33)30(34,35)36)13-38-25(39-27)24-20-7-5-11-37-26(20)43(40-24)15-17-6-3-4-8-21(17)31/h3-13H,14-16H2,1-2H3
InChIKeyXGCBWTPGYJFJRI-UHFFFAOYSA-N
XLogP5.46
TPSA101.88 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.55
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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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]-7-(2,2,3,3,3-pentafluoropropyl)purin-8-one?
The IUPAC name of 9-[(2,4-dimethoxyphenyl)methyl]-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-(2,2,3,3,3-pentafluoropropyl)purin-8-one (CID 86720058) is 9-[(2,4-dimethoxyphenyl)methyl]-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-(2,2,3,3,3-pentafluoropropyl)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]-7-(2,2,3,3,3-pentafluoropropyl)purin-8-one?
The canonical SMILES for 9-[(2,4-dimethoxyphenyl)methyl]-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-(2,2,3,3,3-pentafluoropropyl)purin-8-one is COc1ccc(Cn2c(=O)n(CC(F)(F)C(F)(F)F)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]-7-(2,2,3,3,3-pentafluoropropyl)purin-8-one?
The InChIKey is XGCBWTPGYJFJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F6N7O3/c1-45-19-10-9-18(23(12-19)46-2)14-41-27-22(42(28(41)44)16-29(32,33)30(34,35)36)13-38-25(39-27)24-20-7-5-11-37-26(20)43(40-24)15-17-6-3-4-8-21(17)31/h3-13H,14-16H2,1-2H3.
What are the key properties of 9-[(2,4-dimethoxyphenyl)methyl]-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-(2,2,3,3,3-pentafluoropropyl)purin-8-one?
9-[(2,4-dimethoxyphenyl)methyl]-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-(2,2,3,3,3-pentafluoropropyl)purin-8-one has a molecular weight of 643.55 g/mol, XLogP of 5.46, 9 rotatable bonds, 0 hydrogen bond donors, and 10 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]-7-(2,2,3,3,3-pentafluoropropyl)purin-8-one is sourced from PubChem (CID 86720058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).