9-(4-methylphenyl)-8-oxo-2-propan-2-yl-7H-purine-6-carboxamide

C16H17N5O2 — CID 20960078

IUPAC9-(4-methylphenyl)-8-oxo-2-propan-2-yl-7H-purine-6-carboxamide
SMILESCc1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(C(C)C)nc32)cc1
InChIInChI=1S/C16H17N5O2/c1-8(2)14-18-11(13(17)22)12-15(20-14)21(16(23)19-12)10-6-4-9(3)5-7-10/h4-8H,1-3H3,(H2,17,22)(H,19,23)
InChIKeyNBPVWSGOJNCWHG-UHFFFAOYSA-N
MW311.35 g/mol
LogP1.64
Rot. Bonds3

About 9-(4-methylphenyl)-8-oxo-2-propan-2-yl-7H-purine-6-carboxamide

9-(4-methylphenyl)-8-oxo-2-propan-2-yl-7H-purine-6-carboxamide (PubChem CID 20960078) has the molecular formula C16H17N5O2 and a molecular weight of 311.35 g/mol. Its IUPAC name is 9-(4-methylphenyl)-8-oxo-2-propan-2-yl-7H-purine-6-carboxamide.

Molecular Properties

Compound Name9-(4-methylphenyl)-8-oxo-2-propan-2-yl-7H-purine-6-carboxamide
PubChem CID20960078
Molecular FormulaC16H17N5O2
Molecular Weight311.35 g/mol
Exact Mass311.14
IUPAC Name9-(4-methylphenyl)-8-oxo-2-propan-2-yl-7H-purine-6-carboxamide
SMILESCc1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(C(C)C)nc32)cc1
InChIInChI=1S/C16H17N5O2/c1-8(2)14-18-11(13(17)22)12-15(20-14)21(16(23)19-12)10-6-4-9(3)5-7-10/h4-8H,1-3H3,(H2,17,22)(H,19,23)
InChIKeyNBPVWSGOJNCWHG-UHFFFAOYSA-N
XLogP1.64
TPSA106.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-(4-methylphenyl)-8-oxo-2-propan-2-yl-7H-purine-6-carboxamide?
The IUPAC name of 9-(4-methylphenyl)-8-oxo-2-propan-2-yl-7H-purine-6-carboxamide (CID 20960078) is 9-(4-methylphenyl)-8-oxo-2-propan-2-yl-7H-purine-6-carboxamide.
What is the SMILES notation for 9-(4-methylphenyl)-8-oxo-2-propan-2-yl-7H-purine-6-carboxamide?
The canonical SMILES for 9-(4-methylphenyl)-8-oxo-2-propan-2-yl-7H-purine-6-carboxamide is Cc1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(C(C)C)nc32)cc1.
What is the InChIKey of 9-(4-methylphenyl)-8-oxo-2-propan-2-yl-7H-purine-6-carboxamide?
The InChIKey is NBPVWSGOJNCWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2/c1-8(2)14-18-11(13(17)22)12-15(20-14)21(16(23)19-12)10-6-4-9(3)5-7-10/h4-8H,1-3H3,(H2,17,22)(H,19,23).
What are the key properties of 9-(4-methylphenyl)-8-oxo-2-propan-2-yl-7H-purine-6-carboxamide?
9-(4-methylphenyl)-8-oxo-2-propan-2-yl-7H-purine-6-carboxamide has a molecular weight of 311.35 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-methylphenyl)-8-oxo-2-propan-2-yl-7H-purine-6-carboxamide is sourced from PubChem (CID 20960078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).