6-(1-cyclobutylethylamino)-8-(2,5-dimethylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxamide

C28H29F3N6O — CID 123475355

IUPAC6-(1-cyclobutylethylamino)-8-(2,5-dimethylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxamide
SMILESCc1ccc(C)c(-c2nc3nc(C(N)=O)nc(NC(C)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C28H29F3N6O/c1-15-7-8-16(2)21(13-15)27-36-25-22(37(27)14-18-9-11-20(12-10-18)28(29,30)31)24(34-26(35-25)23(32)38)33-17(3)19-5-4-6-19/h7-13,17,19H,4-6,14H2,1-3H3,(H2,32,38)(H,33,34,35)
InChIKeyDDYGPCNPSCKLEW-UHFFFAOYSA-N
MW522.58 g/mol
LogP5.88
Rot. Bonds7

About 6-(1-cyclobutylethylamino)-8-(2,5-dimethylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxamide

6-(1-cyclobutylethylamino)-8-(2,5-dimethylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxamide (PubChem CID 123475355) has the molecular formula C28H29F3N6O and a molecular weight of 522.58 g/mol. Its IUPAC name is 6-(1-cyclobutylethylamino)-8-(2,5-dimethylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxamide.

Molecular Properties

Compound Name6-(1-cyclobutylethylamino)-8-(2,5-dimethylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxamide
PubChem CID123475355
Molecular FormulaC28H29F3N6O
Molecular Weight522.58 g/mol
Exact Mass522.24
IUPAC Name6-(1-cyclobutylethylamino)-8-(2,5-dimethylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxamide
SMILESCc1ccc(C)c(-c2nc3nc(C(N)=O)nc(NC(C)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C28H29F3N6O/c1-15-7-8-16(2)21(13-15)27-36-25-22(37(27)14-18-9-11-20(12-10-18)28(29,30)31)24(34-26(35-25)23(32)38)33-17(3)19-5-4-6-19/h7-13,17,19H,4-6,14H2,1-3H3,(H2,32,38)(H,33,34,35)
InChIKeyDDYGPCNPSCKLEW-UHFFFAOYSA-N
XLogP5.88
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.58
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(1-cyclobutylethylamino)-8-(2,5-dimethylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxamide?
The IUPAC name of 6-(1-cyclobutylethylamino)-8-(2,5-dimethylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxamide (CID 123475355) is 6-(1-cyclobutylethylamino)-8-(2,5-dimethylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxamide.
What is the SMILES notation for 6-(1-cyclobutylethylamino)-8-(2,5-dimethylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxamide?
The canonical SMILES for 6-(1-cyclobutylethylamino)-8-(2,5-dimethylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxamide is Cc1ccc(C)c(-c2nc3nc(C(N)=O)nc(NC(C)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 6-(1-cyclobutylethylamino)-8-(2,5-dimethylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxamide?
The InChIKey is DDYGPCNPSCKLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N6O/c1-15-7-8-16(2)21(13-15)27-36-25-22(37(27)14-18-9-11-20(12-10-18)28(29,30)31)24(34-26(35-25)23(32)38)33-17(3)19-5-4-6-19/h7-13,17,19H,4-6,14H2,1-3H3,(H2,32,38)(H,33,34,35).
What are the key properties of 6-(1-cyclobutylethylamino)-8-(2,5-dimethylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxamide?
6-(1-cyclobutylethylamino)-8-(2,5-dimethylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxamide has a molecular weight of 522.58 g/mol, XLogP of 5.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-cyclobutylethylamino)-8-(2,5-dimethylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxamide is sourced from PubChem (CID 123475355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).