6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]-8-[2-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]purine-2-carboxylic acid

C33H34F6N6O2 — CID 90318394

IUPAC6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]-8-[2-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]purine-2-carboxylic acid
SMILESC[C@@H](Nc1nc(C(=O)O)nc2nc(N3CCCCC3Cc3cccc(C(F)(F)F)c3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
InChIInChI=1S/C33H34F6N6O2/c1-19(22-7-5-8-22)40-27-26-28(42-29(41-27)30(46)47)43-31(45(26)18-20-11-13-23(14-12-20)32(34,35)36)44-15-3-2-10-25(44)17-21-6-4-9-24(16-21)33(37,38)39/h4,6,9,11-14,16,19,22,25H,2-3,5,7-8,10,15,17-18H2,1H3,(H,46,47)(H,40,41,42)/t19-,25?/m1/s1
InChIKeyNUTZLOBJSZPDNO-OEPVSBQMSA-N
MW660.66 g/mol
LogP7.81
Rot. Bonds9

About 6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]-8-[2-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]purine-2-carboxylic acid

6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]-8-[2-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]purine-2-carboxylic acid (PubChem CID 90318394) has the molecular formula C33H34F6N6O2 and a molecular weight of 660.66 g/mol. Its IUPAC name is 6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]-8-[2-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]purine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]-8-[2-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]purine-2-carboxylic acid
PubChem CID90318394
Molecular FormulaC33H34F6N6O2
Molecular Weight660.66 g/mol
Exact Mass660.26
IUPAC Name6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]-8-[2-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]purine-2-carboxylic acid
SMILESC[C@@H](Nc1nc(C(=O)O)nc2nc(N3CCCCC3Cc3cccc(C(F)(F)F)c3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
InChIInChI=1S/C33H34F6N6O2/c1-19(22-7-5-8-22)40-27-26-28(42-29(41-27)30(46)47)43-31(45(26)18-20-11-13-23(14-12-20)32(34,35)36)44-15-3-2-10-25(44)17-21-6-4-9-24(16-21)33(37,38)39/h4,6,9,11-14,16,19,22,25H,2-3,5,7-8,10,15,17-18H2,1H3,(H,46,47)(H,40,41,42)/t19-,25?/m1/s1
InChIKeyNUTZLOBJSZPDNO-OEPVSBQMSA-N
XLogP7.81
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.66
LogP ≤ 57.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]-8-[2-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]purine-2-carboxylic acid with MolForge

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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 46869118
CID 46869118

Frequently Asked Questions

What is the IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]-8-[2-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]purine-2-carboxylic acid?
The IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]-8-[2-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]purine-2-carboxylic acid (CID 90318394) is 6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]-8-[2-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]purine-2-carboxylic acid.
What is the SMILES notation for 6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]-8-[2-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]purine-2-carboxylic acid?
The canonical SMILES for 6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]-8-[2-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]purine-2-carboxylic acid is C[C@@H](Nc1nc(C(=O)O)nc2nc(N3CCCCC3Cc3cccc(C(F)(F)F)c3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1.
What is the InChIKey of 6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]-8-[2-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]purine-2-carboxylic acid?
The InChIKey is NUTZLOBJSZPDNO-OEPVSBQMSA-N. The full InChI is InChI=1S/C33H34F6N6O2/c1-19(22-7-5-8-22)40-27-26-28(42-29(41-27)30(46)47)43-31(45(26)18-20-11-13-23(14-12-20)32(34,35)36)44-15-3-2-10-25(44)17-21-6-4-9-24(16-21)33(37,38)39/h4,6,9,11-14,16,19,22,25H,2-3,5,7-8,10,15,17-18H2,1H3,(H,46,47)(H,40,41,42)/t19-,25?/m1/s1.
What are the key properties of 6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]-8-[2-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]purine-2-carboxylic acid?
6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]-8-[2-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]purine-2-carboxylic acid has a molecular weight of 660.66 g/mol, XLogP of 7.81, 9 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]-7-[[4-(trifluoromethyl)phenyl]methyl]-8-[2-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]purine-2-carboxylic acid is sourced from PubChem (CID 90318394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).