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

C31H39F3N6O2 — CID 90318031

IUPAC6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-cyclohexylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
SMILESC[C@@H](Nc1nc(C(=O)O)nc2nc(N3CCCCC3C3CCCCC3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
InChIInChI=1S/C31H39F3N6O2/c1-19(21-10-7-11-21)35-26-25-27(37-28(36-26)29(41)42)38-30(39-17-6-5-12-24(39)22-8-3-2-4-9-22)40(25)18-20-13-15-23(16-14-20)31(32,33)34/h13-16,19,21-22,24H,2-12,17-18H2,1H3,(H,41,42)(H,35,36,37)/t19-,24?/m1/s1
InChIKeyJWECQCAULNQNNM-PHSANKKPSA-N
MW584.69 g/mol
LogP7.13
Rot. Bonds8

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

6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-cyclohexylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (PubChem CID 90318031) has the molecular formula C31H39F3N6O2 and a molecular weight of 584.69 g/mol. Its IUPAC name is 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-cyclohexylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-cyclohexylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
PubChem CID90318031
Molecular FormulaC31H39F3N6O2
Molecular Weight584.69 g/mol
Exact Mass584.31
IUPAC Name6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-cyclohexylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
SMILESC[C@@H](Nc1nc(C(=O)O)nc2nc(N3CCCCC3C3CCCCC3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
InChIInChI=1S/C31H39F3N6O2/c1-19(21-10-7-11-21)35-26-25-27(37-28(36-26)29(41)42)38-30(39-17-6-5-12-24(39)22-8-3-2-4-9-22)40(25)18-20-13-15-23(16-14-20)31(32,33)34/h13-16,19,21-22,24H,2-12,17-18H2,1H3,(H,41,42)(H,35,36,37)/t19-,24?/m1/s1
InChIKeyJWECQCAULNQNNM-PHSANKKPSA-N
XLogP7.13
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.69
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-cyclohexylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-cyclohexylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (CID 90318031) is 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-cyclohexylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.
What is the SMILES notation for 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-cyclohexylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The canonical SMILES for 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-cyclohexylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is C[C@@H](Nc1nc(C(=O)O)nc2nc(N3CCCCC3C3CCCCC3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1.
What is the InChIKey of 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-cyclohexylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The InChIKey is JWECQCAULNQNNM-PHSANKKPSA-N. The full InChI is InChI=1S/C31H39F3N6O2/c1-19(21-10-7-11-21)35-26-25-27(37-28(36-26)29(41)42)38-30(39-17-6-5-12-24(39)22-8-3-2-4-9-22)40(25)18-20-13-15-23(16-14-20)31(32,33)34/h13-16,19,21-22,24H,2-12,17-18H2,1H3,(H,41,42)(H,35,36,37)/t19-,24?/m1/s1.
What are the key properties of 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-cyclohexylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-cyclohexylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid has a molecular weight of 584.69 g/mol, XLogP of 7.13, 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-cyclohexylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is sourced from PubChem (CID 90318031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).