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

C26H31F3N6O3 — CID 90320083

IUPAC6-[[(1R)-1-cyclobutylethyl]amino]-8-[methyl(3-methylbutanoyl)amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
SMILESCC(C)CC(=O)N(C)c1nc2nc(C(=O)O)nc(N[C@H](C)C3CCC3)c2n1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H31F3N6O3/c1-14(2)12-19(36)34(4)25-33-22-20(35(25)13-16-8-10-18(11-9-16)26(27,28)29)21(31-23(32-22)24(37)38)30-15(3)17-6-5-7-17/h8-11,14-15,17H,5-7,12-13H2,1-4H3,(H,37,38)(H,30,31,32)/t15-/m1/s1
InChIKeySLUNUCQUBDJTEK-OAHLLOKOSA-N
MW532.57 g/mol
LogP5.20
Rot. Bonds9

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

6-[[(1R)-1-cyclobutylethyl]amino]-8-[methyl(3-methylbutanoyl)amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (PubChem CID 90320083) has the molecular formula C26H31F3N6O3 and a molecular weight of 532.57 g/mol. Its IUPAC name is 6-[[(1R)-1-cyclobutylethyl]amino]-8-[methyl(3-methylbutanoyl)amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[(1R)-1-cyclobutylethyl]amino]-8-[methyl(3-methylbutanoyl)amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
PubChem CID90320083
Molecular FormulaC26H31F3N6O3
Molecular Weight532.57 g/mol
Exact Mass532.24
IUPAC Name6-[[(1R)-1-cyclobutylethyl]amino]-8-[methyl(3-methylbutanoyl)amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
SMILESCC(C)CC(=O)N(C)c1nc2nc(C(=O)O)nc(N[C@H](C)C3CCC3)c2n1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H31F3N6O3/c1-14(2)12-19(36)34(4)25-33-22-20(35(25)13-16-8-10-18(11-9-16)26(27,28)29)21(31-23(32-22)24(37)38)30-15(3)17-6-5-7-17/h8-11,14-15,17H,5-7,12-13H2,1-4H3,(H,37,38)(H,30,31,32)/t15-/m1/s1
InChIKeySLUNUCQUBDJTEK-OAHLLOKOSA-N
XLogP5.20
TPSA113.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.57
LogP ≤ 55.20
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-[methyl(3-methylbutanoyl)amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-8-[methyl(3-methylbutanoyl)amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (CID 90320083) is 6-[[(1R)-1-cyclobutylethyl]amino]-8-[methyl(3-methylbutanoyl)amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.
What is the SMILES notation for 6-[[(1R)-1-cyclobutylethyl]amino]-8-[methyl(3-methylbutanoyl)amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The canonical SMILES for 6-[[(1R)-1-cyclobutylethyl]amino]-8-[methyl(3-methylbutanoyl)amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is CC(C)CC(=O)N(C)c1nc2nc(C(=O)O)nc(N[C@H](C)C3CCC3)c2n1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 6-[[(1R)-1-cyclobutylethyl]amino]-8-[methyl(3-methylbutanoyl)amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The InChIKey is SLUNUCQUBDJTEK-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H31F3N6O3/c1-14(2)12-19(36)34(4)25-33-22-20(35(25)13-16-8-10-18(11-9-16)26(27,28)29)21(31-23(32-22)24(37)38)30-15(3)17-6-5-7-17/h8-11,14-15,17H,5-7,12-13H2,1-4H3,(H,37,38)(H,30,31,32)/t15-/m1/s1.
What are the key properties of 6-[[(1R)-1-cyclobutylethyl]amino]-8-[methyl(3-methylbutanoyl)amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
6-[[(1R)-1-cyclobutylethyl]amino]-8-[methyl(3-methylbutanoyl)amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid has a molecular weight of 532.57 g/mol, XLogP of 5.20, 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]-8-[methyl(3-methylbutanoyl)amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is sourced from PubChem (CID 90320083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).