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

C26H31F3N6O2 — CID 90325212

IUPAC6-[[(1R)-1-cyclobutylethyl]amino]-8-(cyclohexylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
SMILESC[C@@H](Nc1nc(C(=O)O)nc2nc(NC3CCCCC3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
InChIInChI=1S/C26H31F3N6O2/c1-15(17-6-5-7-17)30-21-20-22(33-23(32-21)24(36)37)34-25(31-19-8-3-2-4-9-19)35(20)14-16-10-12-18(13-11-16)26(27,28)29/h10-13,15,17,19H,2-9,14H2,1H3,(H,36,37)(H2,30,31,32,33,34)/t15-/m1/s1
InChIKeyKDEHZFCQSLNCCK-OAHLLOKOSA-N
MW516.57 g/mol
LogP5.94
Rot. Bonds8

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

6-[[(1R)-1-cyclobutylethyl]amino]-8-(cyclohexylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (PubChem CID 90325212) has the molecular formula C26H31F3N6O2 and a molecular weight of 516.57 g/mol. Its IUPAC name is 6-[[(1R)-1-cyclobutylethyl]amino]-8-(cyclohexylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[(1R)-1-cyclobutylethyl]amino]-8-(cyclohexylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
PubChem CID90325212
Molecular FormulaC26H31F3N6O2
Molecular Weight516.57 g/mol
Exact Mass516.25
IUPAC Name6-[[(1R)-1-cyclobutylethyl]amino]-8-(cyclohexylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
SMILESC[C@@H](Nc1nc(C(=O)O)nc2nc(NC3CCCCC3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
InChIInChI=1S/C26H31F3N6O2/c1-15(17-6-5-7-17)30-21-20-22(33-23(32-21)24(36)37)34-25(31-19-8-3-2-4-9-19)35(20)14-16-10-12-18(13-11-16)26(27,28)29/h10-13,15,17,19H,2-9,14H2,1H3,(H,36,37)(H2,30,31,32,33,34)/t15-/m1/s1
InChIKeyKDEHZFCQSLNCCK-OAHLLOKOSA-N
XLogP5.94
TPSA104.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.57
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-8-(cyclohexylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-8-(cyclohexylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (CID 90325212) is 6-[[(1R)-1-cyclobutylethyl]amino]-8-(cyclohexylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.
What is the SMILES notation for 6-[[(1R)-1-cyclobutylethyl]amino]-8-(cyclohexylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The canonical SMILES for 6-[[(1R)-1-cyclobutylethyl]amino]-8-(cyclohexylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is C[C@@H](Nc1nc(C(=O)O)nc2nc(NC3CCCCC3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1.
What is the InChIKey of 6-[[(1R)-1-cyclobutylethyl]amino]-8-(cyclohexylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The InChIKey is KDEHZFCQSLNCCK-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H31F3N6O2/c1-15(17-6-5-7-17)30-21-20-22(33-23(32-21)24(36)37)34-25(31-19-8-3-2-4-9-19)35(20)14-16-10-12-18(13-11-16)26(27,28)29/h10-13,15,17,19H,2-9,14H2,1H3,(H,36,37)(H2,30,31,32,33,34)/t15-/m1/s1.
What are the key properties of 6-[[(1R)-1-cyclobutylethyl]amino]-8-(cyclohexylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
6-[[(1R)-1-cyclobutylethyl]amino]-8-(cyclohexylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid has a molecular weight of 516.57 g/mol, XLogP of 5.94, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R)-1-cyclobutylethyl]amino]-8-(cyclohexylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is sourced from PubChem (CID 90325212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).