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

C27H28F3N7O2 — CID 90318914

IUPAC6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-pyridin-2-ylethylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
SMILESCC(Nc1nc2nc(C(=O)O)nc(N[C@H](C)C3CCC3)c2n1Cc1ccc(C(F)(F)F)cc1)c1ccccn1
InChIInChI=1S/C27H28F3N7O2/c1-15(18-6-5-7-18)32-22-21-23(35-24(34-22)25(38)39)36-26(33-16(2)20-8-3-4-13-31-20)37(21)14-17-9-11-19(12-10-17)27(28,29)30/h3-4,8-13,15-16,18H,5-7,14H2,1-2H3,(H,38,39)(H2,32,33,34,35,36)/t15-,16?/m1/s1
InChIKeyHBWSXGBBYWULPR-AAFJCEBUSA-N
MW539.56 g/mol
LogP5.76
Rot. Bonds9

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

6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-pyridin-2-ylethylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (PubChem CID 90318914) has the molecular formula C27H28F3N7O2 and a molecular weight of 539.56 g/mol. Its IUPAC name is 6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-pyridin-2-ylethylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-pyridin-2-ylethylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
PubChem CID90318914
Molecular FormulaC27H28F3N7O2
Molecular Weight539.56 g/mol
Exact Mass539.23
IUPAC Name6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-pyridin-2-ylethylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
SMILESCC(Nc1nc2nc(C(=O)O)nc(N[C@H](C)C3CCC3)c2n1Cc1ccc(C(F)(F)F)cc1)c1ccccn1
InChIInChI=1S/C27H28F3N7O2/c1-15(18-6-5-7-18)32-22-21-23(35-24(34-22)25(38)39)36-26(33-16(2)20-8-3-4-13-31-20)37(21)14-17-9-11-19(12-10-17)27(28,29)30/h3-4,8-13,15-16,18H,5-7,14H2,1-2H3,(H,38,39)(H2,32,33,34,35,36)/t15-,16?/m1/s1
InChIKeyHBWSXGBBYWULPR-AAFJCEBUSA-N
XLogP5.76
TPSA117.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.56
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-pyridin-2-ylethylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-pyridin-2-ylethylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (CID 90318914) is 6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-pyridin-2-ylethylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.
What is the SMILES notation for 6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-pyridin-2-ylethylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The canonical SMILES for 6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-pyridin-2-ylethylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is CC(Nc1nc2nc(C(=O)O)nc(N[C@H](C)C3CCC3)c2n1Cc1ccc(C(F)(F)F)cc1)c1ccccn1.
What is the InChIKey of 6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-pyridin-2-ylethylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The InChIKey is HBWSXGBBYWULPR-AAFJCEBUSA-N. The full InChI is InChI=1S/C27H28F3N7O2/c1-15(18-6-5-7-18)32-22-21-23(35-24(34-22)25(38)39)36-26(33-16(2)20-8-3-4-13-31-20)37(21)14-17-9-11-19(12-10-17)27(28,29)30/h3-4,8-13,15-16,18H,5-7,14H2,1-2H3,(H,38,39)(H2,32,33,34,35,36)/t15-,16?/m1/s1.
What are the key properties of 6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-pyridin-2-ylethylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-pyridin-2-ylethylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid has a molecular weight of 539.56 g/mol, XLogP of 5.76, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-pyridin-2-ylethylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is sourced from PubChem (CID 90318914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).