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

C33H33FN8O4 — CID 66634890

IUPAC9-[(2,4-dimethoxyphenyl)methyl]-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-(2-morpholin-4-ylethyl)purin-8-one
SMILESCOc1ccc(Cn2c(=O)n(CCN3CCOCC3)c3cnc(-c4nn(Cc5ccccc5F)c5ncccc45)nc32)c(OC)c1
InChIInChI=1S/C33H33FN8O4/c1-44-24-10-9-23(28(18-24)45-2)20-41-32-27(40(33(41)43)13-12-39-14-16-46-17-15-39)19-36-30(37-32)29-25-7-5-11-35-31(25)42(38-29)21-22-6-3-4-8-26(22)34/h3-11,18-19H,12-17,20-21H2,1-2H3
InChIKeyUWPMAVLVBZXPIY-UHFFFAOYSA-N
MW624.68 g/mol
LogP3.59
Rot. Bonds10

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

9-[(2,4-dimethoxyphenyl)methyl]-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-(2-morpholin-4-ylethyl)purin-8-one (PubChem CID 66634890) has the molecular formula C33H33FN8O4 and a molecular weight of 624.68 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-morpholin-4-ylethyl)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-morpholin-4-ylethyl)purin-8-one
PubChem CID66634890
Molecular FormulaC33H33FN8O4
Molecular Weight624.68 g/mol
Exact Mass624.26
IUPAC Name9-[(2,4-dimethoxyphenyl)methyl]-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-(2-morpholin-4-ylethyl)purin-8-one
SMILESCOc1ccc(Cn2c(=O)n(CCN3CCOCC3)c3cnc(-c4nn(Cc5ccccc5F)c5ncccc45)nc32)c(OC)c1
InChIInChI=1S/C33H33FN8O4/c1-44-24-10-9-23(28(18-24)45-2)20-41-32-27(40(33(41)43)13-12-39-14-16-46-17-15-39)19-36-30(37-32)29-25-7-5-11-35-31(25)42(38-29)21-22-6-3-4-8-26(22)34/h3-11,18-19H,12-17,20-21H2,1-2H3
InChIKeyUWPMAVLVBZXPIY-UHFFFAOYSA-N
XLogP3.59
TPSA114.35 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.68
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 9-[(2,4-dimethoxyphenyl)methyl]-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-(2-morpholin-4-ylethyl)purin-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-morpholin-4-ylethyl)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-morpholin-4-ylethyl)purin-8-one (CID 66634890) is 9-[(2,4-dimethoxyphenyl)methyl]-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-(2-morpholin-4-ylethyl)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-morpholin-4-ylethyl)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-morpholin-4-ylethyl)purin-8-one is COc1ccc(Cn2c(=O)n(CCN3CCOCC3)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-morpholin-4-ylethyl)purin-8-one?
The InChIKey is UWPMAVLVBZXPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN8O4/c1-44-24-10-9-23(28(18-24)45-2)20-41-32-27(40(33(41)43)13-12-39-14-16-46-17-15-39)19-36-30(37-32)29-25-7-5-11-35-31(25)42(38-29)21-22-6-3-4-8-26(22)34/h3-11,18-19H,12-17,20-21H2,1-2H3.
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-morpholin-4-ylethyl)purin-8-one?
9-[(2,4-dimethoxyphenyl)methyl]-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-(2-morpholin-4-ylethyl)purin-8-one has a molecular weight of 624.68 g/mol, XLogP of 3.59, 10 rotatable bonds, 0 hydrogen bond donors, and 12 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-morpholin-4-ylethyl)purin-8-one is sourced from PubChem (CID 66634890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).