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

C22H22ClF3N6 — CID 90318338

IUPAC8-(2-chloroethyl)-6-(2-cyclobutylethylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile
SMILESN#Cc1nc(NCCC2CCC2)c2c(n1)nc(CCCl)n2Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H22ClF3N6/c23-10-8-18-31-21-19(32(18)13-15-4-6-16(7-5-15)22(24,25)26)20(29-17(12-27)30-21)28-11-9-14-2-1-3-14/h4-7,14H,1-3,8-11,13H2,(H,28,29,30)
InChIKeyVHGYADZYHIEKAF-UHFFFAOYSA-N
MW462.91 g/mol
LogP5.15
Rot. Bonds8

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

8-(2-chloroethyl)-6-(2-cyclobutylethylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile (PubChem CID 90318338) has the molecular formula C22H22ClF3N6 and a molecular weight of 462.91 g/mol. Its IUPAC name is 8-(2-chloroethyl)-6-(2-cyclobutylethylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile.

Molecular Properties

Compound Name8-(2-chloroethyl)-6-(2-cyclobutylethylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile
PubChem CID90318338
Molecular FormulaC22H22ClF3N6
Molecular Weight462.91 g/mol
Exact Mass462.15
IUPAC Name8-(2-chloroethyl)-6-(2-cyclobutylethylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile
SMILESN#Cc1nc(NCCC2CCC2)c2c(n1)nc(CCCl)n2Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H22ClF3N6/c23-10-8-18-31-21-19(32(18)13-15-4-6-16(7-5-15)22(24,25)26)20(29-17(12-27)30-21)28-11-9-14-2-1-3-14/h4-7,14H,1-3,8-11,13H2,(H,28,29,30)
InChIKeyVHGYADZYHIEKAF-UHFFFAOYSA-N
XLogP5.15
TPSA79.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.91
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

8-bromo-6-(2-cyclobutylethylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile
CID 90318402
6-(2-cyclobutylethylamino)-8-(3,3-dimethylpiperidine-1-carbonyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90318430
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
8-(4-chloro-2-pyridinyl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile
CID 118558843
8-(4-bromo-2-methylphenyl)-6-(1-cyclobutylethylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile
CID 90318163
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
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
6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methoxyphenyl)methyl]-8-(3-methylphenyl)purine-2-carbonitrile
CID 90318633

Frequently Asked Questions

What is the IUPAC name of 8-(2-chloroethyl)-6-(2-cyclobutylethylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile?
The IUPAC name of 8-(2-chloroethyl)-6-(2-cyclobutylethylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile (CID 90318338) is 8-(2-chloroethyl)-6-(2-cyclobutylethylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile.
What is the SMILES notation for 8-(2-chloroethyl)-6-(2-cyclobutylethylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile?
The canonical SMILES for 8-(2-chloroethyl)-6-(2-cyclobutylethylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile is N#Cc1nc(NCCC2CCC2)c2c(n1)nc(CCCl)n2Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 8-(2-chloroethyl)-6-(2-cyclobutylethylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile?
The InChIKey is VHGYADZYHIEKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N6/c23-10-8-18-31-21-19(32(18)13-15-4-6-16(7-5-15)22(24,25)26)20(29-17(12-27)30-21)28-11-9-14-2-1-3-14/h4-7,14H,1-3,8-11,13H2,(H,28,29,30).
What are the key properties of 8-(2-chloroethyl)-6-(2-cyclobutylethylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile?
8-(2-chloroethyl)-6-(2-cyclobutylethylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile has a molecular weight of 462.91 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chloroethyl)-6-(2-cyclobutylethylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile is sourced from PubChem (CID 90318338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).