[6-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]methanol

C26H23F6N5O — CID 123802045

IUPAC[6-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]methanol
SMILESCc1cccc(-c2nc3nc(CO)nc(NC(C4CC4)C(F)(F)F)c3n2Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C26H23F6N5O/c1-14-3-2-4-17(11-14)24-36-23-20(37(24)12-15-5-9-18(10-6-15)25(27,28)29)22(33-19(13-38)34-23)35-21(16-7-8-16)26(30,31)32/h2-6,9-11,16,21,38H,7-8,12-13H2,1H3,(H,33,34,35)
InChIKeyAHAWBZRITVHUMF-UHFFFAOYSA-N
MW535.49 g/mol
LogP6.11
Rot. Bonds7

About [6-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]methanol

[6-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]methanol (PubChem CID 123802045) has the molecular formula C26H23F6N5O and a molecular weight of 535.49 g/mol. Its IUPAC name is [6-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]methanol.

Molecular Properties

Compound Name[6-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]methanol
PubChem CID123802045
Molecular FormulaC26H23F6N5O
Molecular Weight535.49 g/mol
Exact Mass535.18
IUPAC Name[6-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]methanol
SMILESCc1cccc(-c2nc3nc(CO)nc(NC(C4CC4)C(F)(F)F)c3n2Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C26H23F6N5O/c1-14-3-2-4-17(11-14)24-36-23-20(37(24)12-15-5-9-18(10-6-15)25(27,28)29)22(33-19(13-38)34-23)35-21(16-7-8-16)26(30,31)32/h2-6,9-11,16,21,38H,7-8,12-13H2,1H3,(H,33,34,35)
InChIKeyAHAWBZRITVHUMF-UHFFFAOYSA-N
XLogP6.11
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.49
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-cyclobutylbutyl)-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 134467513
6-(cyclopropylmethylamino)-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90318037
6-[[(1R)-1-cyclobutylethyl]amino]-8-(3-propan-2-ylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90325537
6-[(2-methylcyclopentyl)amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90318011
6-(benzylamino)-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90317904
6-[cyclopentyl(methyl)amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90317902
6-(1-cyclopropylethylamino)-8-(3,5-dimethoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 123702224
8-(4-chlorophenyl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 134467544
6-(cyclopropylmethoxy)-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90317665
6-(1-cyclopropylethylamino)-8-(2,3-dimethylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 123868198
7-[(4-chlorophenyl)methyl]-6-(1-cyclohexylethylamino)-8-(3-methylphenyl)purine-2-carboxylic acid
CID 123399869
7-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-(3-methylphenyl)-6-[(2,3,4-trimethylcyclohexyl)amino]purine-2-carbaldehyde;methanol
CID 144677965

Frequently Asked Questions

What is the IUPAC name of [6-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]methanol?
The IUPAC name of [6-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]methanol (CID 123802045) is [6-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]methanol.
What is the SMILES notation for [6-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]methanol?
The canonical SMILES for [6-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]methanol is Cc1cccc(-c2nc3nc(CO)nc(NC(C4CC4)C(F)(F)F)c3n2Cc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of [6-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]methanol?
The InChIKey is AHAWBZRITVHUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F6N5O/c1-14-3-2-4-17(11-14)24-36-23-20(37(24)12-15-5-9-18(10-6-15)25(27,28)29)22(33-19(13-38)34-23)35-21(16-7-8-16)26(30,31)32/h2-6,9-11,16,21,38H,7-8,12-13H2,1H3,(H,33,34,35).
What are the key properties of [6-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]methanol?
[6-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]methanol has a molecular weight of 535.49 g/mol, XLogP of 6.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]methanol is sourced from PubChem (CID 123802045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).