6-[butyl(methyl)amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid

C26H26F3N5O2 — CID 90318033

IUPAC6-[butyl(methyl)amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
SMILESCCCCN(C)c1nc(C(=O)O)nc2nc(-c3cccc(C)c3)n(Cc3ccc(C(F)(F)F)cc3)c12
InChIInChI=1S/C26H26F3N5O2/c1-4-5-13-33(3)24-20-21(30-22(32-24)25(35)36)31-23(18-8-6-7-16(2)14-18)34(20)15-17-9-11-19(12-10-17)26(27,28)29/h6-12,14H,4-5,13,15H2,1-3H3,(H,35,36)
InChIKeyRSNGROLHVQESAP-UHFFFAOYSA-N
MW497.52 g/mol
LogP5.80
Rot. Bonds8

About 6-[butyl(methyl)amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid

6-[butyl(methyl)amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (PubChem CID 90318033) has the molecular formula C26H26F3N5O2 and a molecular weight of 497.52 g/mol. Its IUPAC name is 6-[butyl(methyl)amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.

Molecular Properties

Compound Name6-[butyl(methyl)amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
PubChem CID90318033
Molecular FormulaC26H26F3N5O2
Molecular Weight497.52 g/mol
Exact Mass497.20
IUPAC Name6-[butyl(methyl)amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
SMILESCCCCN(C)c1nc(C(=O)O)nc2nc(-c3cccc(C)c3)n(Cc3ccc(C(F)(F)F)cc3)c12
InChIInChI=1S/C26H26F3N5O2/c1-4-5-13-33(3)24-20-21(30-22(32-24)25(35)36)31-23(18-8-6-7-16(2)14-18)34(20)15-17-9-11-19(12-10-17)26(27,28)29/h6-12,14H,4-5,13,15H2,1-3H3,(H,35,36)
InChIKeyRSNGROLHVQESAP-UHFFFAOYSA-N
XLogP5.80
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.52
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[butyl(methyl)amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The IUPAC name of 6-[butyl(methyl)amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (CID 90318033) is 6-[butyl(methyl)amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.
What is the SMILES notation for 6-[butyl(methyl)amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The canonical SMILES for 6-[butyl(methyl)amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is CCCCN(C)c1nc(C(=O)O)nc2nc(-c3cccc(C)c3)n(Cc3ccc(C(F)(F)F)cc3)c12.
What is the InChIKey of 6-[butyl(methyl)amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The InChIKey is RSNGROLHVQESAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5O2/c1-4-5-13-33(3)24-20-21(30-22(32-24)25(35)36)31-23(18-8-6-7-16(2)14-18)34(20)15-17-9-11-19(12-10-17)26(27,28)29/h6-12,14H,4-5,13,15H2,1-3H3,(H,35,36).
What are the key properties of 6-[butyl(methyl)amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
6-[butyl(methyl)amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid has a molecular weight of 497.52 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[butyl(methyl)amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is sourced from PubChem (CID 90318033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).