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

C32H36F3N7O2 — CID 118559030

IUPAC6-[[(2R)-3-cyclobutylbutan-2-yl]amino]-8-(2-pyridin-4-ylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
SMILESCC(C1CCC1)[C@@H](C)Nc1nc(C(=O)O)nc2nc(N3CCCCC3c3ccncc3)n(Cc3ccc(C(F)(F)F)cc3)c12
InChIInChI=1S/C32H36F3N7O2/c1-19(22-6-5-7-22)20(2)37-27-26-28(39-29(38-27)30(43)44)40-31(41-17-4-3-8-25(41)23-13-15-36-16-14-23)42(26)18-21-9-11-24(12-10-21)32(33,34)35/h9-16,19-20,22,25H,3-8,17-18H2,1-2H3,(H,43,44)(H,37,38,39)/t19?,20-,25?/m1/s1
InChIKeyIMGYCWWVQTZSEJ-ABGUIGEDSA-N
MW607.68 g/mol
LogP6.95
Rot. Bonds9

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

6-[[(2R)-3-cyclobutylbutan-2-yl]amino]-8-(2-pyridin-4-ylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (PubChem CID 118559030) has the molecular formula C32H36F3N7O2 and a molecular weight of 607.68 g/mol. Its IUPAC name is 6-[[(2R)-3-cyclobutylbutan-2-yl]amino]-8-(2-pyridin-4-ylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[(2R)-3-cyclobutylbutan-2-yl]amino]-8-(2-pyridin-4-ylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
PubChem CID118559030
Molecular FormulaC32H36F3N7O2
Molecular Weight607.68 g/mol
Exact Mass607.29
IUPAC Name6-[[(2R)-3-cyclobutylbutan-2-yl]amino]-8-(2-pyridin-4-ylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
SMILESCC(C1CCC1)[C@@H](C)Nc1nc(C(=O)O)nc2nc(N3CCCCC3c3ccncc3)n(Cc3ccc(C(F)(F)F)cc3)c12
InChIInChI=1S/C32H36F3N7O2/c1-19(22-6-5-7-22)20(2)37-27-26-28(39-29(38-27)30(43)44)40-31(41-17-4-3-8-25(41)23-13-15-36-16-14-23)42(26)18-21-9-11-24(12-10-21)32(33,34)35/h9-16,19-20,22,25H,3-8,17-18H2,1-2H3,(H,43,44)(H,37,38,39)/t19?,20-,25?/m1/s1
InChIKeyIMGYCWWVQTZSEJ-ABGUIGEDSA-N
XLogP6.95
TPSA109.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.68
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[[(2R)-3-cyclobutylbutan-2-yl]amino]-8-(2-pyridin-4-ylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[(2R)-3-cyclobutylbutan-2-yl]amino]-8-(2-pyridin-4-ylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The IUPAC name of 6-[[(2R)-3-cyclobutylbutan-2-yl]amino]-8-(2-pyridin-4-ylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (CID 118559030) is 6-[[(2R)-3-cyclobutylbutan-2-yl]amino]-8-(2-pyridin-4-ylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.
What is the SMILES notation for 6-[[(2R)-3-cyclobutylbutan-2-yl]amino]-8-(2-pyridin-4-ylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The canonical SMILES for 6-[[(2R)-3-cyclobutylbutan-2-yl]amino]-8-(2-pyridin-4-ylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is CC(C1CCC1)[C@@H](C)Nc1nc(C(=O)O)nc2nc(N3CCCCC3c3ccncc3)n(Cc3ccc(C(F)(F)F)cc3)c12.
What is the InChIKey of 6-[[(2R)-3-cyclobutylbutan-2-yl]amino]-8-(2-pyridin-4-ylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The InChIKey is IMGYCWWVQTZSEJ-ABGUIGEDSA-N. The full InChI is InChI=1S/C32H36F3N7O2/c1-19(22-6-5-7-22)20(2)37-27-26-28(39-29(38-27)30(43)44)40-31(41-17-4-3-8-25(41)23-13-15-36-16-14-23)42(26)18-21-9-11-24(12-10-21)32(33,34)35/h9-16,19-20,22,25H,3-8,17-18H2,1-2H3,(H,43,44)(H,37,38,39)/t19?,20-,25?/m1/s1.
What are the key properties of 6-[[(2R)-3-cyclobutylbutan-2-yl]amino]-8-(2-pyridin-4-ylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
6-[[(2R)-3-cyclobutylbutan-2-yl]amino]-8-(2-pyridin-4-ylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid has a molecular weight of 607.68 g/mol, XLogP of 6.95, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2R)-3-cyclobutylbutan-2-yl]amino]-8-(2-pyridin-4-ylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is sourced from PubChem (CID 118559030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).