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

C30H31F3N6O2 — CID 90318401

IUPAC6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-phenylpyrrolidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
SMILESC[C@@H](Nc1nc(C(=O)O)nc2nc(N3CCCC3c3ccccc3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
InChIInChI=1S/C30H31F3N6O2/c1-18(20-9-5-10-20)34-25-24-26(36-27(35-25)28(40)41)37-29(38-16-6-11-23(38)21-7-3-2-4-8-21)39(24)17-19-12-14-22(15-13-19)30(31,32)33/h2-4,7-8,12-15,18,20,23H,5-6,9-11,16-17H2,1H3,(H,40,41)(H,34,35,36)/t18-,23?/m1/s1
InChIKeyGGVYFLFTMZSDDI-FKSKYRLFSA-N
MW564.61 g/mol
LogP6.53
Rot. Bonds8

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

6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-phenylpyrrolidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (PubChem CID 90318401) has the molecular formula C30H31F3N6O2 and a molecular weight of 564.61 g/mol. Its IUPAC name is 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-phenylpyrrolidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-phenylpyrrolidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
PubChem CID90318401
Molecular FormulaC30H31F3N6O2
Molecular Weight564.61 g/mol
Exact Mass564.25
IUPAC Name6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-phenylpyrrolidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
SMILESC[C@@H](Nc1nc(C(=O)O)nc2nc(N3CCCC3c3ccccc3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
InChIInChI=1S/C30H31F3N6O2/c1-18(20-9-5-10-20)34-25-24-26(36-27(35-25)28(40)41)37-29(38-16-6-11-23(38)21-7-3-2-4-8-21)39(24)17-19-12-14-22(15-13-19)30(31,32)33/h2-4,7-8,12-15,18,20,23H,5-6,9-11,16-17H2,1H3,(H,40,41)(H,34,35,36)/t18-,23?/m1/s1
InChIKeyGGVYFLFTMZSDDI-FKSKYRLFSA-N
XLogP6.53
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.61
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

CID 76900184
CID 76900184
CID 77847458
CID 77847458
CID 90318932
CID 90318932
CID 90325071
CID 90325071
CID 90325076
CID 90325076
CID 90325212
CID 90325212
CID 90325336
CID 90325336
CID 90325537
CID 90325537
CID 90318914
CID 90318914
CID 90325474
CID 90325474
CID 118558528
CID 118558528
CID 134819655
CID 134819655

Frequently Asked Questions

What is the IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-phenylpyrrolidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-phenylpyrrolidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (CID 90318401) is 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-phenylpyrrolidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.
What is the SMILES notation for 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-phenylpyrrolidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The canonical SMILES for 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-phenylpyrrolidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is C[C@@H](Nc1nc(C(=O)O)nc2nc(N3CCCC3c3ccccc3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1.
What is the InChIKey of 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-phenylpyrrolidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The InChIKey is GGVYFLFTMZSDDI-FKSKYRLFSA-N. The full InChI is InChI=1S/C30H31F3N6O2/c1-18(20-9-5-10-20)34-25-24-26(36-27(35-25)28(40)41)37-29(38-16-6-11-23(38)21-7-3-2-4-8-21)39(24)17-19-12-14-22(15-13-19)30(31,32)33/h2-4,7-8,12-15,18,20,23H,5-6,9-11,16-17H2,1H3,(H,40,41)(H,34,35,36)/t18-,23?/m1/s1.
What are the key properties of 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-phenylpyrrolidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-phenylpyrrolidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid has a molecular weight of 564.61 g/mol, XLogP of 6.53, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-phenylpyrrolidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is sourced from PubChem (CID 90318401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).