1-[3-[9-thiophen-3-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]phenyl]ethanone

C25H18F3N5OS — CID 117086080

IUPAC1-[3-[9-thiophen-3-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]phenyl]ethanone
SMILESCC(=O)c1cccc(-c2nc(NCc3cccc(C(F)(F)F)c3)c3ncn(-c4ccsc4)c3n2)c1
InChIInChI=1S/C25H18F3N5OS/c1-15(34)17-5-3-6-18(11-17)22-31-23(29-12-16-4-2-7-19(10-16)25(26,27)28)21-24(32-22)33(14-30-21)20-8-9-35-13-20/h2-11,13-14H,12H2,1H3,(H,29,31,32)
InChIKeyRRTJJPDKVZPDSD-UHFFFAOYSA-N
MW493.51 g/mol
LogP6.38
Rot. Bonds6

About 1-[3-[9-thiophen-3-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]phenyl]ethanone

1-[3-[9-thiophen-3-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]phenyl]ethanone (PubChem CID 117086080) has the molecular formula C25H18F3N5OS and a molecular weight of 493.51 g/mol. Its IUPAC name is 1-[3-[9-thiophen-3-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[9-thiophen-3-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]phenyl]ethanone
PubChem CID117086080
Molecular FormulaC25H18F3N5OS
Molecular Weight493.51 g/mol
Exact Mass493.12
IUPAC Name1-[3-[9-thiophen-3-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]phenyl]ethanone
SMILESCC(=O)c1cccc(-c2nc(NCc3cccc(C(F)(F)F)c3)c3ncn(-c4ccsc4)c3n2)c1
InChIInChI=1S/C25H18F3N5OS/c1-15(34)17-5-3-6-18(11-17)22-31-23(29-12-16-4-2-7-19(10-16)25(26,27)28)21-24(32-22)33(14-30-21)20-8-9-35-13-20/h2-11,13-14H,12H2,1H3,(H,29,31,32)
InChIKeyRRTJJPDKVZPDSD-UHFFFAOYSA-N
XLogP6.38
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.51
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[3-[9-thiophen-3-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]phenyl]ethanone with MolForge

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Related Compounds

2-(3-aminophenyl)-9-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117092309
N-benzyl-2-phenyl-9-thiophen-3-ylpurin-6-amine
CID 117081803
1-[3-[6-[[3-(trifluoromethyl)phenyl]methylamino]-7H-purin-2-yl]phenyl]ethanone
CID 117082638
2-N-ethyl-9-phenyl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117093283
2-[[2-(3-aminophenyl)-9-thiophen-3-ylpurin-6-yl]amino]ethanol
CID 117091353
1-[3-[4-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]phenyl]ethanone
CID 117086963
1-[3-[6-[2-(4-hydroxyphenyl)ethylamino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]ethanone
CID 117086225
1-[3-[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]phenyl]ethanone
CID 117084022
2-(3-aminophenyl)-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-ylpurin-6-amine
CID 117083110
2-N-isoquinolin-1-yl-9-phenyl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117089309
(2S,3S,4R,5R)-3,4-dihydroxy-N-methyl-5-[2-pyridin-3-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-9-yl]oxolane-2-carboxamide
CID 164562543
9-phenyl-2-N-quinolin-6-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117086378

Frequently Asked Questions

What is the IUPAC name of 1-[3-[9-thiophen-3-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]phenyl]ethanone?
The IUPAC name of 1-[3-[9-thiophen-3-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]phenyl]ethanone (CID 117086080) is 1-[3-[9-thiophen-3-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[9-thiophen-3-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-[9-thiophen-3-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]phenyl]ethanone is CC(=O)c1cccc(-c2nc(NCc3cccc(C(F)(F)F)c3)c3ncn(-c4ccsc4)c3n2)c1.
What is the InChIKey of 1-[3-[9-thiophen-3-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]phenyl]ethanone?
The InChIKey is RRTJJPDKVZPDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N5OS/c1-15(34)17-5-3-6-18(11-17)22-31-23(29-12-16-4-2-7-19(10-16)25(26,27)28)21-24(32-22)33(14-30-21)20-8-9-35-13-20/h2-11,13-14H,12H2,1H3,(H,29,31,32).
What are the key properties of 1-[3-[9-thiophen-3-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]phenyl]ethanone?
1-[3-[9-thiophen-3-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]phenyl]ethanone has a molecular weight of 493.51 g/mol, XLogP of 6.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[9-thiophen-3-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]phenyl]ethanone is sourced from PubChem (CID 117086080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).