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

C32H36F3N7O2 — CID 118559032

IUPAC6-(3-cyclobutylbutylamino)-8-(2-pyridin-4-ylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
SMILESCC(CCNc1nc(C(=O)O)nc2nc(N3CCCCC3c3ccncc3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
InChIInChI=1S/C32H36F3N7O2/c1-20(22-5-4-6-22)12-17-37-27-26-28(39-29(38-27)30(43)44)40-31(41-18-3-2-7-25(41)23-13-15-36-16-14-23)42(26)19-21-8-10-24(11-9-21)32(33,34)35/h8-11,13-16,20,22,25H,2-7,12,17-19H2,1H3,(H,43,44)(H,37,38,39)
InChIKeyBCXJETYOPOBWBW-UHFFFAOYSA-N
MW607.68 g/mol
LogP6.96
Rot. Bonds10

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

6-(3-cyclobutylbutylamino)-8-(2-pyridin-4-ylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (PubChem CID 118559032) has the molecular formula C32H36F3N7O2 and a molecular weight of 607.68 g/mol. Its IUPAC name is 6-(3-cyclobutylbutylamino)-8-(2-pyridin-4-ylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.

Molecular Properties

Compound Name6-(3-cyclobutylbutylamino)-8-(2-pyridin-4-ylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
PubChem CID118559032
Molecular FormulaC32H36F3N7O2
Molecular Weight607.68 g/mol
Exact Mass607.29
IUPAC Name6-(3-cyclobutylbutylamino)-8-(2-pyridin-4-ylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
SMILESCC(CCNc1nc(C(=O)O)nc2nc(N3CCCCC3c3ccncc3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
InChIInChI=1S/C32H36F3N7O2/c1-20(22-5-4-6-22)12-17-37-27-26-28(39-29(38-27)30(43)44)40-31(41-18-3-2-7-25(41)23-13-15-36-16-14-23)42(26)19-21-8-10-24(11-9-21)32(33,34)35/h8-11,13-16,20,22,25H,2-7,12,17-19H2,1H3,(H,43,44)(H,37,38,39)
InChIKeyBCXJETYOPOBWBW-UHFFFAOYSA-N
XLogP6.96
TPSA109.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.68
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(3-cyclobutylbutylamino)-8-(2-pyridin-4-ylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The IUPAC name of 6-(3-cyclobutylbutylamino)-8-(2-pyridin-4-ylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (CID 118559032) is 6-(3-cyclobutylbutylamino)-8-(2-pyridin-4-ylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.
What is the SMILES notation for 6-(3-cyclobutylbutylamino)-8-(2-pyridin-4-ylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The canonical SMILES for 6-(3-cyclobutylbutylamino)-8-(2-pyridin-4-ylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is CC(CCNc1nc(C(=O)O)nc2nc(N3CCCCC3c3ccncc3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1.
What is the InChIKey of 6-(3-cyclobutylbutylamino)-8-(2-pyridin-4-ylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The InChIKey is BCXJETYOPOBWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F3N7O2/c1-20(22-5-4-6-22)12-17-37-27-26-28(39-29(38-27)30(43)44)40-31(41-18-3-2-7-25(41)23-13-15-36-16-14-23)42(26)19-21-8-10-24(11-9-21)32(33,34)35/h8-11,13-16,20,22,25H,2-7,12,17-19H2,1H3,(H,43,44)(H,37,38,39).
What are the key properties of 6-(3-cyclobutylbutylamino)-8-(2-pyridin-4-ylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
6-(3-cyclobutylbutylamino)-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 6.96, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-cyclobutylbutylamino)-8-(2-pyridin-4-ylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is sourced from PubChem (CID 118559032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).