9-(3,4-dimethoxyphenyl)-8-oxo-2-pentan-2-yl-7H-purine-6-carboxamide

C19H23N5O4 — CID 18582752

IUPAC9-(3,4-dimethoxyphenyl)-8-oxo-2-pentan-2-yl-7H-purine-6-carboxamide
SMILESCCCC(C)c1nc(C(N)=O)c2[nH]c(=O)n(-c3ccc(OC)c(OC)c3)c2n1
InChIInChI=1S/C19H23N5O4/c1-5-6-10(2)17-21-14(16(20)25)15-18(23-17)24(19(26)22-15)11-7-8-12(27-3)13(9-11)28-4/h7-10H,5-6H2,1-4H3,(H2,20,25)(H,22,26)
InChIKeySKRFIGXVTDCJBT-UHFFFAOYSA-N
MW385.42 g/mol
LogP2.13
Rot. Bonds7

About 9-(3,4-dimethoxyphenyl)-8-oxo-2-pentan-2-yl-7H-purine-6-carboxamide

9-(3,4-dimethoxyphenyl)-8-oxo-2-pentan-2-yl-7H-purine-6-carboxamide (PubChem CID 18582752) has the molecular formula C19H23N5O4 and a molecular weight of 385.42 g/mol. Its IUPAC name is 9-(3,4-dimethoxyphenyl)-8-oxo-2-pentan-2-yl-7H-purine-6-carboxamide.

Molecular Properties

Compound Name9-(3,4-dimethoxyphenyl)-8-oxo-2-pentan-2-yl-7H-purine-6-carboxamide
PubChem CID18582752
Molecular FormulaC19H23N5O4
Molecular Weight385.42 g/mol
Exact Mass385.18
IUPAC Name9-(3,4-dimethoxyphenyl)-8-oxo-2-pentan-2-yl-7H-purine-6-carboxamide
SMILESCCCC(C)c1nc(C(N)=O)c2[nH]c(=O)n(-c3ccc(OC)c(OC)c3)c2n1
InChIInChI=1S/C19H23N5O4/c1-5-6-10(2)17-21-14(16(20)25)15-18(23-17)24(19(26)22-15)11-7-8-12(27-3)13(9-11)28-4/h7-10H,5-6H2,1-4H3,(H2,20,25)(H,22,26)
InChIKeySKRFIGXVTDCJBT-UHFFFAOYSA-N
XLogP2.13
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 9-(3,4-dimethoxyphenyl)-8-oxo-2-pentan-2-yl-7H-purine-6-carboxamide 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-(3,4-dimethoxyphenyl)-8-oxo-2-pentan-2-yl-7H-purine-6-carboxamide?
The IUPAC name of 9-(3,4-dimethoxyphenyl)-8-oxo-2-pentan-2-yl-7H-purine-6-carboxamide (CID 18582752) is 9-(3,4-dimethoxyphenyl)-8-oxo-2-pentan-2-yl-7H-purine-6-carboxamide.
What is the SMILES notation for 9-(3,4-dimethoxyphenyl)-8-oxo-2-pentan-2-yl-7H-purine-6-carboxamide?
The canonical SMILES for 9-(3,4-dimethoxyphenyl)-8-oxo-2-pentan-2-yl-7H-purine-6-carboxamide is CCCC(C)c1nc(C(N)=O)c2[nH]c(=O)n(-c3ccc(OC)c(OC)c3)c2n1.
What is the InChIKey of 9-(3,4-dimethoxyphenyl)-8-oxo-2-pentan-2-yl-7H-purine-6-carboxamide?
The InChIKey is SKRFIGXVTDCJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O4/c1-5-6-10(2)17-21-14(16(20)25)15-18(23-17)24(19(26)22-15)11-7-8-12(27-3)13(9-11)28-4/h7-10H,5-6H2,1-4H3,(H2,20,25)(H,22,26).
What are the key properties of 9-(3,4-dimethoxyphenyl)-8-oxo-2-pentan-2-yl-7H-purine-6-carboxamide?
9-(3,4-dimethoxyphenyl)-8-oxo-2-pentan-2-yl-7H-purine-6-carboxamide has a molecular weight of 385.42 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,4-dimethoxyphenyl)-8-oxo-2-pentan-2-yl-7H-purine-6-carboxamide is sourced from PubChem (CID 18582752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).