8-bromo-6-(2-cyclobutylethylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile

C20H18BrF3N6 — CID 90318402

IUPAC8-bromo-6-(2-cyclobutylethylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile
SMILESN#Cc1nc(NCCC2CCC2)c2c(n1)nc(Br)n2Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H18BrF3N6/c21-19-29-18-16(30(19)11-13-4-6-14(7-5-13)20(22,23)24)17(27-15(10-25)28-18)26-9-8-12-2-1-3-12/h4-7,12H,1-3,8-9,11H2,(H,26,27,28)
InChIKeySADSEKSKNQUQOQ-UHFFFAOYSA-N
MW479.30 g/mol
LogP5.13
Rot. Bonds6

About 8-bromo-6-(2-cyclobutylethylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile

8-bromo-6-(2-cyclobutylethylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile (PubChem CID 90318402) has the molecular formula C20H18BrF3N6 and a molecular weight of 479.30 g/mol. Its IUPAC name is 8-bromo-6-(2-cyclobutylethylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile.

Molecular Properties

Compound Name8-bromo-6-(2-cyclobutylethylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile
PubChem CID90318402
Molecular FormulaC20H18BrF3N6
Molecular Weight479.30 g/mol
Exact Mass478.07
IUPAC Name8-bromo-6-(2-cyclobutylethylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile
SMILESN#Cc1nc(NCCC2CCC2)c2c(n1)nc(Br)n2Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H18BrF3N6/c21-19-29-18-16(30(19)11-13-4-6-14(7-5-13)20(22,23)24)17(27-15(10-25)28-18)26-9-8-12-2-1-3-12/h4-7,12H,1-3,8-9,11H2,(H,26,27,28)
InChIKeySADSEKSKNQUQOQ-UHFFFAOYSA-N
XLogP5.13
TPSA79.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.30
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

8-(2-chloroethyl)-6-(2-cyclobutylethylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile
CID 90318338
8-(4-bromo-2-methylphenyl)-6-(1-cyclobutylethylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile
CID 90318163
6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-(2-methylpropoxy)ethyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile
CID 118558797
6-[[(1R)-1-cyclobutylethyl]amino]-8-pyridin-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile
CID 118558695
6-(2-cyclobutylethylamino)-8-(3,3-dimethylpiperidine-1-carbonyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90318430
8-(4-chloro-2-pyridinyl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile
CID 118558843
7-[(4-chlorophenyl)methyl]-6-(2-cyclopropylethylamino)-8-[2-(3-hydroxypropoxy)-5-methylphenyl]purine-2-carbonitrile
CID 90318533
methyl 6-(2-cyclobutylethylamino)-8-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylate
CID 90318367
6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-(3-fluorophenyl)ethyl-prop-2-enylamino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile
CID 90318518
2-bromo-N-(2-cyclopropylethyl)-4-(trifluoromethyl)aniline
CID 113325985
8-(2-methoxy-5-methylphenyl)-6-[2-(3-methylcyclobutyl)ethylamino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90318113
N-[(1R)-1-cyclobutylethyl]-2-ethynyl-8-(4-propan-2-yl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 118558868

Frequently Asked Questions

What is the IUPAC name of 8-bromo-6-(2-cyclobutylethylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile?
The IUPAC name of 8-bromo-6-(2-cyclobutylethylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile (CID 90318402) is 8-bromo-6-(2-cyclobutylethylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile.
What is the SMILES notation for 8-bromo-6-(2-cyclobutylethylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile?
The canonical SMILES for 8-bromo-6-(2-cyclobutylethylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile is N#Cc1nc(NCCC2CCC2)c2c(n1)nc(Br)n2Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 8-bromo-6-(2-cyclobutylethylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile?
The InChIKey is SADSEKSKNQUQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrF3N6/c21-19-29-18-16(30(19)11-13-4-6-14(7-5-13)20(22,23)24)17(27-15(10-25)28-18)26-9-8-12-2-1-3-12/h4-7,12H,1-3,8-9,11H2,(H,26,27,28).
What are the key properties of 8-bromo-6-(2-cyclobutylethylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile?
8-bromo-6-(2-cyclobutylethylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile has a molecular weight of 479.30 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-6-(2-cyclobutylethylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile is sourced from PubChem (CID 90318402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).