9-(3,4-dimethylphenyl)-N,N,7-triethyl-8-oxo-2-phenylpurine-6-carboxamide

C26H29N5O2 — CID 20854912

IUPAC9-(3,4-dimethylphenyl)-N,N,7-triethyl-8-oxo-2-phenylpurine-6-carboxamide
SMILESCCN(CC)C(=O)c1nc(-c2ccccc2)nc2c1n(CC)c(=O)n2-c1ccc(C)c(C)c1
InChIInChI=1S/C26H29N5O2/c1-6-29(7-2)25(32)21-22-24(28-23(27-21)19-12-10-9-11-13-19)31(26(33)30(22)8-3)20-15-14-17(4)18(5)16-20/h9-16H,6-8H2,1-5H3
InChIKeyLNXOSPBVMNMVRQ-UHFFFAOYSA-N
MW443.55 g/mol
LogP4.37
Rot. Bonds6

About 9-(3,4-dimethylphenyl)-N,N,7-triethyl-8-oxo-2-phenylpurine-6-carboxamide

9-(3,4-dimethylphenyl)-N,N,7-triethyl-8-oxo-2-phenylpurine-6-carboxamide (PubChem CID 20854912) has the molecular formula C26H29N5O2 and a molecular weight of 443.55 g/mol. Its IUPAC name is 9-(3,4-dimethylphenyl)-N,N,7-triethyl-8-oxo-2-phenylpurine-6-carboxamide.

Molecular Properties

Compound Name9-(3,4-dimethylphenyl)-N,N,7-triethyl-8-oxo-2-phenylpurine-6-carboxamide
PubChem CID20854912
Molecular FormulaC26H29N5O2
Molecular Weight443.55 g/mol
Exact Mass443.23
IUPAC Name9-(3,4-dimethylphenyl)-N,N,7-triethyl-8-oxo-2-phenylpurine-6-carboxamide
SMILESCCN(CC)C(=O)c1nc(-c2ccccc2)nc2c1n(CC)c(=O)n2-c1ccc(C)c(C)c1
InChIInChI=1S/C26H29N5O2/c1-6-29(7-2)25(32)21-22-24(28-23(27-21)19-12-10-9-11-13-19)31(26(33)30(22)8-3)20-15-14-17(4)18(5)16-20/h9-16H,6-8H2,1-5H3
InChIKeyLNXOSPBVMNMVRQ-UHFFFAOYSA-N
XLogP4.37
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-(3,4-dimethylphenyl)-N,N,7-triethyl-8-oxo-2-phenylpurine-6-carboxamide?
The IUPAC name of 9-(3,4-dimethylphenyl)-N,N,7-triethyl-8-oxo-2-phenylpurine-6-carboxamide (CID 20854912) is 9-(3,4-dimethylphenyl)-N,N,7-triethyl-8-oxo-2-phenylpurine-6-carboxamide.
What is the SMILES notation for 9-(3,4-dimethylphenyl)-N,N,7-triethyl-8-oxo-2-phenylpurine-6-carboxamide?
The canonical SMILES for 9-(3,4-dimethylphenyl)-N,N,7-triethyl-8-oxo-2-phenylpurine-6-carboxamide is CCN(CC)C(=O)c1nc(-c2ccccc2)nc2c1n(CC)c(=O)n2-c1ccc(C)c(C)c1.
What is the InChIKey of 9-(3,4-dimethylphenyl)-N,N,7-triethyl-8-oxo-2-phenylpurine-6-carboxamide?
The InChIKey is LNXOSPBVMNMVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2/c1-6-29(7-2)25(32)21-22-24(28-23(27-21)19-12-10-9-11-13-19)31(26(33)30(22)8-3)20-15-14-17(4)18(5)16-20/h9-16H,6-8H2,1-5H3.
What are the key properties of 9-(3,4-dimethylphenyl)-N,N,7-triethyl-8-oxo-2-phenylpurine-6-carboxamide?
9-(3,4-dimethylphenyl)-N,N,7-triethyl-8-oxo-2-phenylpurine-6-carboxamide has a molecular weight of 443.55 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,4-dimethylphenyl)-N,N,7-triethyl-8-oxo-2-phenylpurine-6-carboxamide is sourced from PubChem (CID 20854912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).