9-(3-methoxyphenyl)-7-methyl-8-oxo-2-propan-2-ylpurine-6-carboxamide

C17H19N5O3 — CID 20854887

IUPAC9-(3-methoxyphenyl)-7-methyl-8-oxo-2-propan-2-ylpurine-6-carboxamide
SMILESCOc1cccc(-n2c(=O)n(C)c3c(C(N)=O)nc(C(C)C)nc32)c1
InChIInChI=1S/C17H19N5O3/c1-9(2)15-19-12(14(18)23)13-16(20-15)22(17(24)21(13)3)10-6-5-7-11(8-10)25-4/h5-9H,1-4H3,(H2,18,23)
InChIKeyHLYAWELKGMNFDE-UHFFFAOYSA-N
MW341.37 g/mol
LogP1.35
Rot. Bonds4

About 9-(3-methoxyphenyl)-7-methyl-8-oxo-2-propan-2-ylpurine-6-carboxamide

9-(3-methoxyphenyl)-7-methyl-8-oxo-2-propan-2-ylpurine-6-carboxamide (PubChem CID 20854887) has the molecular formula C17H19N5O3 and a molecular weight of 341.37 g/mol. Its IUPAC name is 9-(3-methoxyphenyl)-7-methyl-8-oxo-2-propan-2-ylpurine-6-carboxamide.

Molecular Properties

Compound Name9-(3-methoxyphenyl)-7-methyl-8-oxo-2-propan-2-ylpurine-6-carboxamide
PubChem CID20854887
Molecular FormulaC17H19N5O3
Molecular Weight341.37 g/mol
Exact Mass341.15
IUPAC Name9-(3-methoxyphenyl)-7-methyl-8-oxo-2-propan-2-ylpurine-6-carboxamide
SMILESCOc1cccc(-n2c(=O)n(C)c3c(C(N)=O)nc(C(C)C)nc32)c1
InChIInChI=1S/C17H19N5O3/c1-9(2)15-19-12(14(18)23)13-16(20-15)22(17(24)21(13)3)10-6-5-7-11(8-10)25-4/h5-9H,1-4H3,(H2,18,23)
InChIKeyHLYAWELKGMNFDE-UHFFFAOYSA-N
XLogP1.35
TPSA105.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-(3-methoxyphenyl)-7-methyl-8-oxo-2-propan-2-ylpurine-6-carboxamide?
The IUPAC name of 9-(3-methoxyphenyl)-7-methyl-8-oxo-2-propan-2-ylpurine-6-carboxamide (CID 20854887) is 9-(3-methoxyphenyl)-7-methyl-8-oxo-2-propan-2-ylpurine-6-carboxamide.
What is the SMILES notation for 9-(3-methoxyphenyl)-7-methyl-8-oxo-2-propan-2-ylpurine-6-carboxamide?
The canonical SMILES for 9-(3-methoxyphenyl)-7-methyl-8-oxo-2-propan-2-ylpurine-6-carboxamide is COc1cccc(-n2c(=O)n(C)c3c(C(N)=O)nc(C(C)C)nc32)c1.
What is the InChIKey of 9-(3-methoxyphenyl)-7-methyl-8-oxo-2-propan-2-ylpurine-6-carboxamide?
The InChIKey is HLYAWELKGMNFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3/c1-9(2)15-19-12(14(18)23)13-16(20-15)22(17(24)21(13)3)10-6-5-7-11(8-10)25-4/h5-9H,1-4H3,(H2,18,23).
What are the key properties of 9-(3-methoxyphenyl)-7-methyl-8-oxo-2-propan-2-ylpurine-6-carboxamide?
9-(3-methoxyphenyl)-7-methyl-8-oxo-2-propan-2-ylpurine-6-carboxamide has a molecular weight of 341.37 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-methoxyphenyl)-7-methyl-8-oxo-2-propan-2-ylpurine-6-carboxamide is sourced from PubChem (CID 20854887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).