2-(1-benzothiophen-3-yl)-9-cyclohexyl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine

C27H24F3N5S — CID 117084967

IUPAC2-(1-benzothiophen-3-yl)-9-cyclohexyl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine
SMILESFC(F)(F)c1cccc(CNc2nc(-c3csc4ccccc34)nc3c2ncn3C2CCCCC2)c1
InChIInChI=1S/C27H24F3N5S/c28-27(29,30)18-8-6-7-17(13-18)14-31-25-23-26(35(16-32-23)19-9-2-1-3-10-19)34-24(33-25)21-15-36-22-12-5-4-11-20(21)22/h4-8,11-13,15-16,19H,1-3,9-10,14H2,(H,31,33,34)
InChIKeyUYPPWCBNGWDZFS-UHFFFAOYSA-N
MW507.59 g/mol
LogP7.84
Rot. Bonds5

About 2-(1-benzothiophen-3-yl)-9-cyclohexyl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine

2-(1-benzothiophen-3-yl)-9-cyclohexyl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine (PubChem CID 117084967) has the molecular formula C27H24F3N5S and a molecular weight of 507.59 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)-9-cyclohexyl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)-9-cyclohexyl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine
PubChem CID117084967
Molecular FormulaC27H24F3N5S
Molecular Weight507.59 g/mol
Exact Mass507.17
IUPAC Name2-(1-benzothiophen-3-yl)-9-cyclohexyl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine
SMILESFC(F)(F)c1cccc(CNc2nc(-c3csc4ccccc34)nc3c2ncn3C2CCCCC2)c1
InChIInChI=1S/C27H24F3N5S/c28-27(29,30)18-8-6-7-17(13-18)14-31-25-23-26(35(16-32-23)19-9-2-1-3-10-19)34-24(33-25)21-15-36-22-12-5-4-11-20(21)22/h4-8,11-13,15-16,19H,1-3,9-10,14H2,(H,31,33,34)
InChIKeyUYPPWCBNGWDZFS-UHFFFAOYSA-N
XLogP7.84
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.59
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(1-benzothiophen-3-yl)-9-cyclohexyl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine with MolForge

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Related Compounds

2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(4-thiophen-3-ylphenyl)methyl]purine-2,6-diamine
CID 9804366
2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(4-thiophen-2-ylphenyl)methyl]purine-2,6-diamine
CID 12111717
2-[[1-[4,4-Bis(4-fluorophenyl)butyl]piperidin-4-yl]methyl]-3-(thiophen-2-ylmethyl)imidazo[4,5-b]pyridine
CID 14013470
2-N-(4-aminocyclohexyl)-6-N-[[4-(5-chlorothiophen-2-yl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine
CID 20609852
2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(6-thiophen-3-yl-3-pyridinyl)methyl]purine-2,6-diamine
CID 21362604
2-amino-N-benzyl-6-thiophen-2-ylpurine-9-carboxamide
CID 44449555
N-(4-(1-methyl-1H-benzo[d]imidazol-2-ylamino)phenethyl)thieno[3,2-d]pyrimidin-4-amine
CID 46883086
1-(1-Benzothiophen-2-yl)-3-cyclobutylimidazo[1,5-a]pyrazin-8-amine
CID 54587313
N2-(4-amino-cyclohexyl)-9-cyclopentyl-N6-(4-thiophen-2-yl-benzyl)-9H-purine-2,6-diamine
CID 71817644
2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[(4-thiophen-3-ylphenyl)methyl]purine-2,6-diamine
CID 71817645
N2-(4-amino-cyclohexyl)-9-cyclopentyl-N6-(6-thiophen-3-yl-pyridin-3-ylmethyl)-9H-purine-2,6-diamine
CID 71817797
(5,7-Diphenylpyrrolo[3,2-e]pyrimidin-4-yl)(2-thienylmethyl)amine
CID 1522493

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-yl)-9-cyclohexyl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The IUPAC name of 2-(1-benzothiophen-3-yl)-9-cyclohexyl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine (CID 117084967) is 2-(1-benzothiophen-3-yl)-9-cyclohexyl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)-9-cyclohexyl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The canonical SMILES for 2-(1-benzothiophen-3-yl)-9-cyclohexyl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine is FC(F)(F)c1cccc(CNc2nc(-c3csc4ccccc34)nc3c2ncn3C2CCCCC2)c1.
What is the InChIKey of 2-(1-benzothiophen-3-yl)-9-cyclohexyl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The InChIKey is UYPPWCBNGWDZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N5S/c28-27(29,30)18-8-6-7-17(13-18)14-31-25-23-26(35(16-32-23)19-9-2-1-3-10-19)34-24(33-25)21-15-36-22-12-5-4-11-20(21)22/h4-8,11-13,15-16,19H,1-3,9-10,14H2,(H,31,33,34).
What are the key properties of 2-(1-benzothiophen-3-yl)-9-cyclohexyl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine?
2-(1-benzothiophen-3-yl)-9-cyclohexyl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine has a molecular weight of 507.59 g/mol, XLogP of 7.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-yl)-9-cyclohexyl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine is sourced from PubChem (CID 117084967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).