9-(3,4-dimethylphenyl)-8-oxo-2-propyl-7H-purine-6-carboxamide

C17H19N5O2 — CID 7599549

IUPAC9-(3,4-dimethylphenyl)-8-oxo-2-propyl-7H-purine-6-carboxamide
SMILESCCCc1nc(C(N)=O)c2[nH]c(=O)n(-c3ccc(C)c(C)c3)c2n1
InChIInChI=1S/C17H19N5O2/c1-4-5-12-19-13(15(18)23)14-16(20-12)22(17(24)21-14)11-7-6-9(2)10(3)8-11/h6-8H,4-5H2,1-3H3,(H2,18,23)(H,21,24)
InChIKeyOAUKDRGUSOEKRL-UHFFFAOYSA-N
MW325.37 g/mol
LogP1.78
Rot. Bonds4

About 9-(3,4-dimethylphenyl)-8-oxo-2-propyl-7H-purine-6-carboxamide

9-(3,4-dimethylphenyl)-8-oxo-2-propyl-7H-purine-6-carboxamide (PubChem CID 7599549) has the molecular formula C17H19N5O2 and a molecular weight of 325.37 g/mol. Its IUPAC name is 9-(3,4-dimethylphenyl)-8-oxo-2-propyl-7H-purine-6-carboxamide.

Molecular Properties

Compound Name9-(3,4-dimethylphenyl)-8-oxo-2-propyl-7H-purine-6-carboxamide
PubChem CID7599549
Molecular FormulaC17H19N5O2
Molecular Weight325.37 g/mol
Exact Mass325.15
IUPAC Name9-(3,4-dimethylphenyl)-8-oxo-2-propyl-7H-purine-6-carboxamide
SMILESCCCc1nc(C(N)=O)c2[nH]c(=O)n(-c3ccc(C)c(C)c3)c2n1
InChIInChI=1S/C17H19N5O2/c1-4-5-12-19-13(15(18)23)14-16(20-12)22(17(24)21-14)11-7-6-9(2)10(3)8-11/h6-8H,4-5H2,1-3H3,(H2,18,23)(H,21,24)
InChIKeyOAUKDRGUSOEKRL-UHFFFAOYSA-N
XLogP1.78
TPSA106.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-(3,4-dimethylphenyl)-8-oxo-2-propyl-7H-purine-6-carboxamide?
The IUPAC name of 9-(3,4-dimethylphenyl)-8-oxo-2-propyl-7H-purine-6-carboxamide (CID 7599549) is 9-(3,4-dimethylphenyl)-8-oxo-2-propyl-7H-purine-6-carboxamide.
What is the SMILES notation for 9-(3,4-dimethylphenyl)-8-oxo-2-propyl-7H-purine-6-carboxamide?
The canonical SMILES for 9-(3,4-dimethylphenyl)-8-oxo-2-propyl-7H-purine-6-carboxamide is CCCc1nc(C(N)=O)c2[nH]c(=O)n(-c3ccc(C)c(C)c3)c2n1.
What is the InChIKey of 9-(3,4-dimethylphenyl)-8-oxo-2-propyl-7H-purine-6-carboxamide?
The InChIKey is OAUKDRGUSOEKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2/c1-4-5-12-19-13(15(18)23)14-16(20-12)22(17(24)21-14)11-7-6-9(2)10(3)8-11/h6-8H,4-5H2,1-3H3,(H2,18,23)(H,21,24).
What are the key properties of 9-(3,4-dimethylphenyl)-8-oxo-2-propyl-7H-purine-6-carboxamide?
9-(3,4-dimethylphenyl)-8-oxo-2-propyl-7H-purine-6-carboxamide has a molecular weight of 325.37 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,4-dimethylphenyl)-8-oxo-2-propyl-7H-purine-6-carboxamide is sourced from PubChem (CID 7599549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).