[4-methyl-2-[6-[1-(3-methylcyclobutyl)ethylamino]-7-[[4-(trifluoromethyl)phenyl]methyl]purin-8-yl]phenyl]methanol

C28H30F3N5O — CID 118566473

IUPAC[4-methyl-2-[6-[1-(3-methylcyclobutyl)ethylamino]-7-[[4-(trifluoromethyl)phenyl]methyl]purin-8-yl]phenyl]methanol
SMILESCc1ccc(CO)c(-c2nc3ncnc(NC(C)C4CC(C)C4)c3n2Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C28H30F3N5O/c1-16-4-7-20(14-37)23(12-16)27-35-26-24(25(32-15-33-26)34-18(3)21-10-17(2)11-21)36(27)13-19-5-8-22(9-6-19)28(29,30)31/h4-9,12,15,17-18,21,37H,10-11,13-14H2,1-3H3,(H,32,33,34)
InChIKeyQFTGCJUVBCOQTP-UHFFFAOYSA-N
MW509.58 g/mol
LogP6.21
Rot. Bonds7

About [4-methyl-2-[6-[1-(3-methylcyclobutyl)ethylamino]-7-[[4-(trifluoromethyl)phenyl]methyl]purin-8-yl]phenyl]methanol

[4-methyl-2-[6-[1-(3-methylcyclobutyl)ethylamino]-7-[[4-(trifluoromethyl)phenyl]methyl]purin-8-yl]phenyl]methanol (PubChem CID 118566473) has the molecular formula C28H30F3N5O and a molecular weight of 509.58 g/mol. Its IUPAC name is [4-methyl-2-[6-[1-(3-methylcyclobutyl)ethylamino]-7-[[4-(trifluoromethyl)phenyl]methyl]purin-8-yl]phenyl]methanol.

Molecular Properties

Compound Name[4-methyl-2-[6-[1-(3-methylcyclobutyl)ethylamino]-7-[[4-(trifluoromethyl)phenyl]methyl]purin-8-yl]phenyl]methanol
PubChem CID118566473
Molecular FormulaC28H30F3N5O
Molecular Weight509.58 g/mol
Exact Mass509.24
IUPAC Name[4-methyl-2-[6-[1-(3-methylcyclobutyl)ethylamino]-7-[[4-(trifluoromethyl)phenyl]methyl]purin-8-yl]phenyl]methanol
SMILESCc1ccc(CO)c(-c2nc3ncnc(NC(C)C4CC(C)C4)c3n2Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C28H30F3N5O/c1-16-4-7-20(14-37)23(12-16)27-35-26-24(25(32-15-33-26)34-18(3)21-10-17(2)11-21)36(27)13-19-5-8-22(9-6-19)28(29,30)31/h4-9,12,15,17-18,21,37H,10-11,13-14H2,1-3H3,(H,32,33,34)
InChIKeyQFTGCJUVBCOQTP-UHFFFAOYSA-N
XLogP6.21
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.58
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-N-[1-(3-methylcyclobutyl)ethyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 90318654
6-(1-cyclobutylethylamino)-8-(2,5-dimethylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxamide
CID 123475355
N-(1-cyclobutylbutyl)-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 134467513
methyl 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-ethoxy-5-propan-2-ylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylate
CID 90318901
[6-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]methanol
CID 123802045
8-(2-methoxy-5-methylphenyl)-6-[2-(3-methylcyclobutyl)ethylamino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90318113
3-[2-[2-chloro-7-[(4-chlorophenyl)methyl]-6-[[(1R)-1-cyclopropylethyl]amino]purin-8-yl]-4-methylphenoxy]propan-1-ol
CID 118558789
6-(1-cyclobutylethylamino)-8-(cyclohexen-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90318511
6-[[(1R)-1-cyclopropylethyl]amino]-8-(4-hydroxy-2-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 137283613
6-(1-cyclopropylethylamino)-8-(2,3-dimethylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 123868198
(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]-6-[[(1R)-1-cyclopropylethyl]amino]-8-[2-(2-hydroxyethoxy)-5-methylphenyl]purine-2-carbonitrile
CID 118558935

Frequently Asked Questions

What is the IUPAC name of [4-methyl-2-[6-[1-(3-methylcyclobutyl)ethylamino]-7-[[4-(trifluoromethyl)phenyl]methyl]purin-8-yl]phenyl]methanol?
The IUPAC name of [4-methyl-2-[6-[1-(3-methylcyclobutyl)ethylamino]-7-[[4-(trifluoromethyl)phenyl]methyl]purin-8-yl]phenyl]methanol (CID 118566473) is [4-methyl-2-[6-[1-(3-methylcyclobutyl)ethylamino]-7-[[4-(trifluoromethyl)phenyl]methyl]purin-8-yl]phenyl]methanol.
What is the SMILES notation for [4-methyl-2-[6-[1-(3-methylcyclobutyl)ethylamino]-7-[[4-(trifluoromethyl)phenyl]methyl]purin-8-yl]phenyl]methanol?
The canonical SMILES for [4-methyl-2-[6-[1-(3-methylcyclobutyl)ethylamino]-7-[[4-(trifluoromethyl)phenyl]methyl]purin-8-yl]phenyl]methanol is Cc1ccc(CO)c(-c2nc3ncnc(NC(C)C4CC(C)C4)c3n2Cc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of [4-methyl-2-[6-[1-(3-methylcyclobutyl)ethylamino]-7-[[4-(trifluoromethyl)phenyl]methyl]purin-8-yl]phenyl]methanol?
The InChIKey is QFTGCJUVBCOQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N5O/c1-16-4-7-20(14-37)23(12-16)27-35-26-24(25(32-15-33-26)34-18(3)21-10-17(2)11-21)36(27)13-19-5-8-22(9-6-19)28(29,30)31/h4-9,12,15,17-18,21,37H,10-11,13-14H2,1-3H3,(H,32,33,34).
What are the key properties of [4-methyl-2-[6-[1-(3-methylcyclobutyl)ethylamino]-7-[[4-(trifluoromethyl)phenyl]methyl]purin-8-yl]phenyl]methanol?
[4-methyl-2-[6-[1-(3-methylcyclobutyl)ethylamino]-7-[[4-(trifluoromethyl)phenyl]methyl]purin-8-yl]phenyl]methanol has a molecular weight of 509.58 g/mol, XLogP of 6.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-2-[6-[1-(3-methylcyclobutyl)ethylamino]-7-[[4-(trifluoromethyl)phenyl]methyl]purin-8-yl]phenyl]methanol is sourced from PubChem (CID 118566473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).