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

C28H30F3N5O2 — CID 90317728

IUPAC6-[butyl(propyl)amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
SMILESCCCCN(CCC)c1nc(C(=O)O)nc2nc(-c3cccc(C)c3)n(Cc3ccc(C(F)(F)F)cc3)c12
InChIInChI=1S/C28H30F3N5O2/c1-4-6-15-35(14-5-2)26-22-23(32-24(34-26)27(37)38)33-25(20-9-7-8-18(3)16-20)36(22)17-19-10-12-21(13-11-19)28(29,30)31/h7-13,16H,4-6,14-15,17H2,1-3H3,(H,37,38)
InChIKeySYXCOHLQTZTPCK-UHFFFAOYSA-N
MW525.58 g/mol
LogP6.58
Rot. Bonds10

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

6-[butyl(propyl)amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (PubChem CID 90317728) has the molecular formula C28H30F3N5O2 and a molecular weight of 525.58 g/mol. Its IUPAC name is 6-[butyl(propyl)amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.

Molecular Properties

Compound Name6-[butyl(propyl)amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
PubChem CID90317728
Molecular FormulaC28H30F3N5O2
Molecular Weight525.58 g/mol
Exact Mass525.24
IUPAC Name6-[butyl(propyl)amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
SMILESCCCCN(CCC)c1nc(C(=O)O)nc2nc(-c3cccc(C)c3)n(Cc3ccc(C(F)(F)F)cc3)c12
InChIInChI=1S/C28H30F3N5O2/c1-4-6-15-35(14-5-2)26-22-23(32-24(34-26)27(37)38)33-25(20-9-7-8-18(3)16-20)36(22)17-19-10-12-21(13-11-19)28(29,30)31/h7-13,16H,4-6,14-15,17H2,1-3H3,(H,37,38)
InChIKeySYXCOHLQTZTPCK-UHFFFAOYSA-N
XLogP6.58
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.58
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[butyl(propyl)amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The IUPAC name of 6-[butyl(propyl)amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (CID 90317728) is 6-[butyl(propyl)amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.
What is the SMILES notation for 6-[butyl(propyl)amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The canonical SMILES for 6-[butyl(propyl)amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is CCCCN(CCC)c1nc(C(=O)O)nc2nc(-c3cccc(C)c3)n(Cc3ccc(C(F)(F)F)cc3)c12.
What is the InChIKey of 6-[butyl(propyl)amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The InChIKey is SYXCOHLQTZTPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N5O2/c1-4-6-15-35(14-5-2)26-22-23(32-24(34-26)27(37)38)33-25(20-9-7-8-18(3)16-20)36(22)17-19-10-12-21(13-11-19)28(29,30)31/h7-13,16H,4-6,14-15,17H2,1-3H3,(H,37,38).
What are the key properties of 6-[butyl(propyl)amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
6-[butyl(propyl)amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid has a molecular weight of 525.58 g/mol, XLogP of 6.58, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[butyl(propyl)amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is sourced from PubChem (CID 90317728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).