6-[[(1R)-1-cyclobutylethyl]amino]-8-(4-phenylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid

C32H28F3N5O2 — CID 90318062

IUPAC6-[[(1R)-1-cyclobutylethyl]amino]-8-(4-phenylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
SMILESC[C@@H](Nc1nc(C(=O)O)nc2nc(-c3ccc(-c4ccccc4)cc3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
InChIInChI=1S/C32H28F3N5O2/c1-19(21-8-5-9-21)36-27-26-28(38-29(37-27)31(41)42)39-30(24-14-12-23(13-15-24)22-6-3-2-4-7-22)40(26)18-20-10-16-25(17-11-20)32(33,34)35/h2-4,6-7,10-17,19,21H,5,8-9,18H2,1H3,(H,41,42)(H,36,37,38)/t19-/m1/s1
InChIKeyYHTQRJKSPVDWAP-LJQANCHMSA-N
MW571.60 g/mol
LogP7.53
Rot. Bonds8

About 6-[[(1R)-1-cyclobutylethyl]amino]-8-(4-phenylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid

6-[[(1R)-1-cyclobutylethyl]amino]-8-(4-phenylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (PubChem CID 90318062) has the molecular formula C32H28F3N5O2 and a molecular weight of 571.60 g/mol. Its IUPAC name is 6-[[(1R)-1-cyclobutylethyl]amino]-8-(4-phenylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[(1R)-1-cyclobutylethyl]amino]-8-(4-phenylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
PubChem CID90318062
Molecular FormulaC32H28F3N5O2
Molecular Weight571.60 g/mol
Exact Mass571.22
IUPAC Name6-[[(1R)-1-cyclobutylethyl]amino]-8-(4-phenylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
SMILESC[C@@H](Nc1nc(C(=O)O)nc2nc(-c3ccc(-c4ccccc4)cc3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
InChIInChI=1S/C32H28F3N5O2/c1-19(21-8-5-9-21)36-27-26-28(38-29(37-27)31(41)42)39-30(24-14-12-23(13-15-24)22-6-3-2-4-7-22)40(26)18-20-10-16-25(17-11-20)32(33,34)35/h2-4,6-7,10-17,19,21H,5,8-9,18H2,1H3,(H,41,42)(H,36,37,38)/t19-/m1/s1
InChIKeyYHTQRJKSPVDWAP-LJQANCHMSA-N
XLogP7.53
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.60
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[[(1R)-1-cyclobutylethyl]amino]-8-(4-phenylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-{[(1R)-1-cyclobutylethyl]amino}-7-[(trans-4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]-7H-purine-2-carboxylic acid
CID 76900184
6-{[(1r)-1-Cyclobutylethyl]amino}-8-[4-(1-methylethyl)pyridin-2-yl]-7-[4-(trifluoromethyl)benzyl]-7h-purine-2-carboxylic acid
CID 77847458
6-{[(1r)-1-Cyclobutylethyl]amino}-8-[(3s)-3-phenylmorpholin-4-yl]-7-[4-(trifluoromethyl)benzyl]-7h-purine-2-carboxylic acid
CID 90318932
6-{[(1r)-1-Cyclobutylethyl]amino}-8-}[(1r)-2-hydroxy-1-phenylethyl]amino}-7-[4-(trifluoromethyl)benzyl]-7h-purine-2-carboxylic acid
CID 90325071
6-{[(1r)-1-Cyclobutylethyl]amino}-8-[(3r)-3-phenylmorpholin-4-yl]-7-[4-(trifluoromethyl)benzy]-7h-purine-2-carboxylic acid
CID 90325076
6-{[(1r)-1-Cyclobutylethyl]amino}-8-(cyclohexylamino)-7-[4-(trifluoromethyl)benzyl]-7h-purine-2-carboxylic acid
CID 90325212
6-(((r)-1-Cyclobutylethyl)amino)-8-(4-isopropylpyridin-2-yl)-7-((trans-4-methylcyclohexyl)methyl)-7h-purine-2-carboxylic acid
CID 90325336
6-{[(1r)-1-Cyclobutyl-ethyl]amino}-8-[3-(1-methyl-ethyl)phenyl]-7-[4-(trifluoro-methyl)benzyl]-7h-purine-2-carboxylic acid
CID 90325537
6-{[(1r)-1-Cyclobutylethyl]amino}-8-[(1-pyridin-2-ylethyl)amino]-7-[4-(trifluoromethyl)benzyl]-7h-purine-2-carboxylic acid
CID 90318914
6-{[(1r)-1-Cyclobutylethyl]amino}-8-{[(1s)-1-(3-fluorophenyl)ethyl] amino}-7-[4-(trifluoromethypbenzyl]-7h-purine-2-carboxylic acid
CID 90325474
6-{[(1r)-1-Cyclobutylethyl]amino}-8-{[(1s)-1-phenylpropyl]amino}--7-[4-(trifluoromethyl)benzyl]-7h-purine-2-carboxylic acid
CID 118558528
Butanoic acid, 2-((9-(1-methylethyl)-6-((phenylmethyl)amino)-9H-purin-2-yl)amino)-, (2R)-
CID 3013831

Frequently Asked Questions

What is the IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-8-(4-phenylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-8-(4-phenylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (CID 90318062) is 6-[[(1R)-1-cyclobutylethyl]amino]-8-(4-phenylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.
What is the SMILES notation for 6-[[(1R)-1-cyclobutylethyl]amino]-8-(4-phenylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The canonical SMILES for 6-[[(1R)-1-cyclobutylethyl]amino]-8-(4-phenylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is C[C@@H](Nc1nc(C(=O)O)nc2nc(-c3ccc(-c4ccccc4)cc3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1.
What is the InChIKey of 6-[[(1R)-1-cyclobutylethyl]amino]-8-(4-phenylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The InChIKey is YHTQRJKSPVDWAP-LJQANCHMSA-N. The full InChI is InChI=1S/C32H28F3N5O2/c1-19(21-8-5-9-21)36-27-26-28(38-29(37-27)31(41)42)39-30(24-14-12-23(13-15-24)22-6-3-2-4-7-22)40(26)18-20-10-16-25(17-11-20)32(33,34)35/h2-4,6-7,10-17,19,21H,5,8-9,18H2,1H3,(H,41,42)(H,36,37,38)/t19-/m1/s1.
What are the key properties of 6-[[(1R)-1-cyclobutylethyl]amino]-8-(4-phenylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
6-[[(1R)-1-cyclobutylethyl]amino]-8-(4-phenylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid has a molecular weight of 571.60 g/mol, XLogP of 7.53, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R)-1-cyclobutylethyl]amino]-8-(4-phenylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is sourced from PubChem (CID 90318062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).