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

C29H31F3N6O2 — CID 90318453

IUPAC6-[[(1R)-1-cyclobutylpropyl]amino]-8-(4-propan-2-yl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
SMILESCC[C@@H](Nc1nc(C(=O)O)nc2nc(-c3cc(C(C)C)ccn3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
InChIInChI=1S/C29H31F3N6O2/c1-4-21(18-6-5-7-18)34-24-23-25(36-26(35-24)28(39)40)37-27(22-14-19(16(2)3)12-13-33-22)38(23)15-17-8-10-20(11-9-17)29(30,31)32/h8-14,16,18,21H,4-7,15H2,1-3H3,(H,39,40)(H,34,35,36)/t21-/m1/s1
InChIKeyOZEKBIYAVYVMSQ-OAQYLSRUSA-N
MW552.60 g/mol
LogP6.77
Rot. Bonds9

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

6-[[(1R)-1-cyclobutylpropyl]amino]-8-(4-propan-2-yl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (PubChem CID 90318453) has the molecular formula C29H31F3N6O2 and a molecular weight of 552.60 g/mol. Its IUPAC name is 6-[[(1R)-1-cyclobutylpropyl]amino]-8-(4-propan-2-yl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[(1R)-1-cyclobutylpropyl]amino]-8-(4-propan-2-yl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
PubChem CID90318453
Molecular FormulaC29H31F3N6O2
Molecular Weight552.60 g/mol
Exact Mass552.25
IUPAC Name6-[[(1R)-1-cyclobutylpropyl]amino]-8-(4-propan-2-yl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
SMILESCC[C@@H](Nc1nc(C(=O)O)nc2nc(-c3cc(C(C)C)ccn3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
InChIInChI=1S/C29H31F3N6O2/c1-4-21(18-6-5-7-18)34-24-23-25(36-26(35-24)28(39)40)37-27(22-14-19(16(2)3)12-13-33-22)38(23)15-17-8-10-20(11-9-17)29(30,31)32/h8-14,16,18,21H,4-7,15H2,1-3H3,(H,39,40)(H,34,35,36)/t21-/m1/s1
InChIKeyOZEKBIYAVYVMSQ-OAQYLSRUSA-N
XLogP6.77
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.60
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (4R)-4-[[2-chloro-8-(4-propan-2-yl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]-4-cyclobutylbutanoate
CID 90318637
6-[[(1R)-1-cyclobutylethyl]amino]-8-pyridin-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90325153
6-[[(1R)-1-cyclobutylethyl]amino]-8-(3-propan-2-ylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90325537
6-(1-cyclobutylethylamino)-8-(4-propan-2-ylpyrimidin-2-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90318415
N-[(1R)-1-cyclobutylethyl]-2-ethynyl-8-(4-propan-2-yl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 118558868
8-(4-chlorophenyl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 134467544
6-(1-cyclobutylethylamino)-8-(5-ethyl-2-fluorophenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 134467729
6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-methylimidazol-2-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90319378
4-(1-cyclobutylethylamino)-6-(4-methyl-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid
CID 123812067
6-(1-cyclobutylethylamino)-7-[(4,4-difluorocyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid
CID 90317462
6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid
CID 90325336
6-(1-cyclobutylethylamino)-8-(cyclohexen-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90318511

Frequently Asked Questions

What is the IUPAC name of 6-[[(1R)-1-cyclobutylpropyl]amino]-8-(4-propan-2-yl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The IUPAC name of 6-[[(1R)-1-cyclobutylpropyl]amino]-8-(4-propan-2-yl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (CID 90318453) is 6-[[(1R)-1-cyclobutylpropyl]amino]-8-(4-propan-2-yl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.
What is the SMILES notation for 6-[[(1R)-1-cyclobutylpropyl]amino]-8-(4-propan-2-yl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The canonical SMILES for 6-[[(1R)-1-cyclobutylpropyl]amino]-8-(4-propan-2-yl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is CC[C@@H](Nc1nc(C(=O)O)nc2nc(-c3cc(C(C)C)ccn3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1.
What is the InChIKey of 6-[[(1R)-1-cyclobutylpropyl]amino]-8-(4-propan-2-yl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The InChIKey is OZEKBIYAVYVMSQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H31F3N6O2/c1-4-21(18-6-5-7-18)34-24-23-25(36-26(35-24)28(39)40)37-27(22-14-19(16(2)3)12-13-33-22)38(23)15-17-8-10-20(11-9-17)29(30,31)32/h8-14,16,18,21H,4-7,15H2,1-3H3,(H,39,40)(H,34,35,36)/t21-/m1/s1.
What are the key properties of 6-[[(1R)-1-cyclobutylpropyl]amino]-8-(4-propan-2-yl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
6-[[(1R)-1-cyclobutylpropyl]amino]-8-(4-propan-2-yl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid has a molecular weight of 552.60 g/mol, XLogP of 6.77, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R)-1-cyclobutylpropyl]amino]-8-(4-propan-2-yl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is sourced from PubChem (CID 90318453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).