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

C31H33F3N6O2 — CID 90317711

IUPAC6-[[(1R)-1-cyclobutylethyl]amino]-8-(3-phenylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
SMILESC[C@@H](Nc1nc(C(=O)O)nc2nc(N3CCCC(c4ccccc4)C3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
InChIInChI=1S/C31H33F3N6O2/c1-19(21-9-5-10-21)35-26-25-27(37-28(36-26)29(41)42)38-30(39-16-6-11-23(18-39)22-7-3-2-4-8-22)40(25)17-20-12-14-24(15-13-20)31(32,33)34/h2-4,7-8,12-15,19,21,23H,5-6,9-11,16-18H2,1H3,(H,41,42)(H,35,36,37)/t19-,23?/m1/s1
InChIKeyHACFEQSBIJUQGT-HWYAHNCWSA-N
MW578.64 g/mol
LogP6.58
Rot. Bonds8

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

6-[[(1R)-1-cyclobutylethyl]amino]-8-(3-phenylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (PubChem CID 90317711) has the molecular formula C31H33F3N6O2 and a molecular weight of 578.64 g/mol. Its IUPAC name is 6-[[(1R)-1-cyclobutylethyl]amino]-8-(3-phenylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[(1R)-1-cyclobutylethyl]amino]-8-(3-phenylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
PubChem CID90317711
Molecular FormulaC31H33F3N6O2
Molecular Weight578.64 g/mol
Exact Mass578.26
IUPAC Name6-[[(1R)-1-cyclobutylethyl]amino]-8-(3-phenylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
SMILESC[C@@H](Nc1nc(C(=O)O)nc2nc(N3CCCC(c4ccccc4)C3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
InChIInChI=1S/C31H33F3N6O2/c1-19(21-9-5-10-21)35-26-25-27(37-28(36-26)29(41)42)38-30(39-16-6-11-23(18-39)22-7-3-2-4-8-22)40(25)17-20-12-14-24(15-13-20)31(32,33)34/h2-4,7-8,12-15,19,21,23H,5-6,9-11,16-18H2,1H3,(H,41,42)(H,35,36,37)/t19-,23?/m1/s1
InChIKeyHACFEQSBIJUQGT-HWYAHNCWSA-N
XLogP6.58
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.64
LogP ≤ 56.58
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-(3-phenylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-8-(3-phenylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (CID 90317711) is 6-[[(1R)-1-cyclobutylethyl]amino]-8-(3-phenylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.
What is the SMILES notation for 6-[[(1R)-1-cyclobutylethyl]amino]-8-(3-phenylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The canonical SMILES for 6-[[(1R)-1-cyclobutylethyl]amino]-8-(3-phenylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is C[C@@H](Nc1nc(C(=O)O)nc2nc(N3CCCC(c4ccccc4)C3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1.
What is the InChIKey of 6-[[(1R)-1-cyclobutylethyl]amino]-8-(3-phenylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The InChIKey is HACFEQSBIJUQGT-HWYAHNCWSA-N. The full InChI is InChI=1S/C31H33F3N6O2/c1-19(21-9-5-10-21)35-26-25-27(37-28(36-26)29(41)42)38-30(39-16-6-11-23(18-39)22-7-3-2-4-8-22)40(25)17-20-12-14-24(15-13-20)31(32,33)34/h2-4,7-8,12-15,19,21,23H,5-6,9-11,16-18H2,1H3,(H,41,42)(H,35,36,37)/t19-,23?/m1/s1.
What are the key properties of 6-[[(1R)-1-cyclobutylethyl]amino]-8-(3-phenylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
6-[[(1R)-1-cyclobutylethyl]amino]-8-(3-phenylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid has a molecular weight of 578.64 g/mol, XLogP of 6.58, 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-(3-phenylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is sourced from PubChem (CID 90317711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).