6-(3-chlorophenyl)-7-[[4-(trifluoromethyl)cyclohexyl]methyl]purine-2-carbonitrile

C20H17ClF3N5 — CID 118590255

IUPAC6-(3-chlorophenyl)-7-[[4-(trifluoromethyl)cyclohexyl]methyl]purine-2-carbonitrile
SMILESN#Cc1nc(-c2cccc(Cl)c2)c2c(ncn2CC2CCC(C(F)(F)F)CC2)n1
InChIInChI=1S/C20H17ClF3N5/c21-15-3-1-2-13(8-15)17-18-19(28-16(9-25)27-17)26-11-29(18)10-12-4-6-14(7-5-12)20(22,23)24/h1-3,8,11-12,14H,4-7,10H2
InChIKeyMOXCDYVTCWSPFC-UHFFFAOYSA-N
MW419.84 g/mol
LogP5.39
Rot. Bonds3

About 6-(3-chlorophenyl)-7-[[4-(trifluoromethyl)cyclohexyl]methyl]purine-2-carbonitrile

6-(3-chlorophenyl)-7-[[4-(trifluoromethyl)cyclohexyl]methyl]purine-2-carbonitrile (PubChem CID 118590255) has the molecular formula C20H17ClF3N5 and a molecular weight of 419.84 g/mol. Its IUPAC name is 6-(3-chlorophenyl)-7-[[4-(trifluoromethyl)cyclohexyl]methyl]purine-2-carbonitrile.

Molecular Properties

Compound Name6-(3-chlorophenyl)-7-[[4-(trifluoromethyl)cyclohexyl]methyl]purine-2-carbonitrile
PubChem CID118590255
Molecular FormulaC20H17ClF3N5
Molecular Weight419.84 g/mol
Exact Mass419.11
IUPAC Name6-(3-chlorophenyl)-7-[[4-(trifluoromethyl)cyclohexyl]methyl]purine-2-carbonitrile
SMILESN#Cc1nc(-c2cccc(Cl)c2)c2c(ncn2CC2CCC(C(F)(F)F)CC2)n1
InChIInChI=1S/C20H17ClF3N5/c21-15-3-1-2-13(8-15)17-18-19(28-16(9-25)27-17)26-11-29(18)10-12-4-6-14(7-5-12)20(22,23)24/h1-3,8,11-12,14H,4-7,10H2
InChIKeyMOXCDYVTCWSPFC-UHFFFAOYSA-N
XLogP5.39
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.84
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chlorophenyl)-7-[[4-(trifluoromethyl)cyclohexyl]methyl]purine-2-carbonitrile?
The IUPAC name of 6-(3-chlorophenyl)-7-[[4-(trifluoromethyl)cyclohexyl]methyl]purine-2-carbonitrile (CID 118590255) is 6-(3-chlorophenyl)-7-[[4-(trifluoromethyl)cyclohexyl]methyl]purine-2-carbonitrile.
What is the SMILES notation for 6-(3-chlorophenyl)-7-[[4-(trifluoromethyl)cyclohexyl]methyl]purine-2-carbonitrile?
The canonical SMILES for 6-(3-chlorophenyl)-7-[[4-(trifluoromethyl)cyclohexyl]methyl]purine-2-carbonitrile is N#Cc1nc(-c2cccc(Cl)c2)c2c(ncn2CC2CCC(C(F)(F)F)CC2)n1.
What is the InChIKey of 6-(3-chlorophenyl)-7-[[4-(trifluoromethyl)cyclohexyl]methyl]purine-2-carbonitrile?
The InChIKey is MOXCDYVTCWSPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N5/c21-15-3-1-2-13(8-15)17-18-19(28-16(9-25)27-17)26-11-29(18)10-12-4-6-14(7-5-12)20(22,23)24/h1-3,8,11-12,14H,4-7,10H2.
What are the key properties of 6-(3-chlorophenyl)-7-[[4-(trifluoromethyl)cyclohexyl]methyl]purine-2-carbonitrile?
6-(3-chlorophenyl)-7-[[4-(trifluoromethyl)cyclohexyl]methyl]purine-2-carbonitrile has a molecular weight of 419.84 g/mol, XLogP of 5.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chlorophenyl)-7-[[4-(trifluoromethyl)cyclohexyl]methyl]purine-2-carbonitrile is sourced from PubChem (CID 118590255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).