N-(1-cyclobutylbutyl)-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine

C28H30F3N5 — CID 134467513

IUPACN-(1-cyclobutylbutyl)-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
SMILESCCCC(Nc1ncnc2nc(-c3cccc(C)c3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
InChIInChI=1S/C28H30F3N5/c1-3-6-23(20-8-5-9-20)34-25-24-26(33-17-32-25)35-27(21-10-4-7-18(2)15-21)36(24)16-19-11-13-22(14-12-19)28(29,30)31/h4,7,10-15,17,20,23H,3,5-6,8-9,16H2,1-2H3,(H,32,33,34)
InChIKeyKDYBCIHNGVDGNQ-UHFFFAOYSA-N
MW493.58 g/mol
LogP7.25
Rot. Bonds8

About N-(1-cyclobutylbutyl)-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine

N-(1-cyclobutylbutyl)-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine (PubChem CID 134467513) has the molecular formula C28H30F3N5 and a molecular weight of 493.58 g/mol. Its IUPAC name is N-(1-cyclobutylbutyl)-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine.

Molecular Properties

Compound NameN-(1-cyclobutylbutyl)-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
PubChem CID134467513
Molecular FormulaC28H30F3N5
Molecular Weight493.58 g/mol
Exact Mass493.25
IUPAC NameN-(1-cyclobutylbutyl)-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
SMILESCCCC(Nc1ncnc2nc(-c3cccc(C)c3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
InChIInChI=1S/C28H30F3N5/c1-3-6-23(20-8-5-9-20)34-25-24-26(33-17-32-25)35-27(21-10-4-7-18(2)15-21)36(24)16-19-11-13-22(14-12-19)28(29,30)31/h4,7,10-15,17,20,23H,3,5-6,8-9,16H2,1-2H3,(H,32,33,34)
InChIKeyKDYBCIHNGVDGNQ-UHFFFAOYSA-N
XLogP7.25
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.58
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-4-cyclobutyl-4-[[8-(4-propyl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]butanoic acid
CID 90318257
7-[(4-chlorophenyl)methyl]-N-(1-cyclobutylbutyl)-8-(3-ethylphenyl)-2-methylpurin-6-amine
CID 134467982
[6-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]methanol
CID 123802045
6-[(2-methylcyclopentyl)amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90318011
6-[[(1R)-1-cyclobutylethyl]amino]-8-(3-propan-2-ylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90325537
[4-methyl-2-[6-[1-(3-methylcyclobutyl)ethylamino]-7-[[4-(trifluoromethyl)phenyl]methyl]purin-8-yl]phenyl]methanol
CID 118566473
6-(cyclopropylmethylamino)-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90318037
6-[cyclopentyl(methyl)amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90317902
6-(cyclohexylamino)-8-(3-methylphenyl)-7-[(4-methylphenyl)methyl]purine-2-carbaldehyde
CID 134467606
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-cyclobutylpropyl]amino]-8-(4-propan-2-yl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90318453
7-[(4-fluorophenyl)methyl]-6-(heptan-4-ylamino)-8-(3-methylphenyl)purine-2-carbaldehyde
CID 144678061

Frequently Asked Questions

What is the IUPAC name of N-(1-cyclobutylbutyl)-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The IUPAC name of N-(1-cyclobutylbutyl)-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine (CID 134467513) is N-(1-cyclobutylbutyl)-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine.
What is the SMILES notation for N-(1-cyclobutylbutyl)-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The canonical SMILES for N-(1-cyclobutylbutyl)-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine is CCCC(Nc1ncnc2nc(-c3cccc(C)c3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1.
What is the InChIKey of N-(1-cyclobutylbutyl)-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The InChIKey is KDYBCIHNGVDGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N5/c1-3-6-23(20-8-5-9-20)34-25-24-26(33-17-32-25)35-27(21-10-4-7-18(2)15-21)36(24)16-19-11-13-22(14-12-19)28(29,30)31/h4,7,10-15,17,20,23H,3,5-6,8-9,16H2,1-2H3,(H,32,33,34).
What are the key properties of N-(1-cyclobutylbutyl)-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
N-(1-cyclobutylbutyl)-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine has a molecular weight of 493.58 g/mol, XLogP of 7.25, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclobutylbutyl)-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine is sourced from PubChem (CID 134467513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).