1-[3-[6-[[3-(trifluoromethyl)phenyl]methylamino]-7H-purin-2-yl]phenyl]ethanone

C21H16F3N5O — CID 117082638

IUPAC1-[3-[6-[[3-(trifluoromethyl)phenyl]methylamino]-7H-purin-2-yl]phenyl]ethanone
SMILESCC(=O)c1cccc(-c2nc(NCc3cccc(C(F)(F)F)c3)c3[nH]cnc3n2)c1
InChIInChI=1S/C21H16F3N5O/c1-12(30)14-5-3-6-15(9-14)18-28-19(17-20(29-18)27-11-26-17)25-10-13-4-2-7-16(8-13)21(22,23)24/h2-9,11H,10H2,1H3,(H2,25,26,27,28,29)
InChIKeyTTWQKAPWBCIYGS-UHFFFAOYSA-N
MW411.39 g/mol
LogP4.85
Rot. Bonds5

About 1-[3-[6-[[3-(trifluoromethyl)phenyl]methylamino]-7H-purin-2-yl]phenyl]ethanone

1-[3-[6-[[3-(trifluoromethyl)phenyl]methylamino]-7H-purin-2-yl]phenyl]ethanone (PubChem CID 117082638) has the molecular formula C21H16F3N5O and a molecular weight of 411.39 g/mol. Its IUPAC name is 1-[3-[6-[[3-(trifluoromethyl)phenyl]methylamino]-7H-purin-2-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[6-[[3-(trifluoromethyl)phenyl]methylamino]-7H-purin-2-yl]phenyl]ethanone
PubChem CID117082638
Molecular FormulaC21H16F3N5O
Molecular Weight411.39 g/mol
Exact Mass411.13
IUPAC Name1-[3-[6-[[3-(trifluoromethyl)phenyl]methylamino]-7H-purin-2-yl]phenyl]ethanone
SMILESCC(=O)c1cccc(-c2nc(NCc3cccc(C(F)(F)F)c3)c3[nH]cnc3n2)c1
InChIInChI=1S/C21H16F3N5O/c1-12(30)14-5-3-6-15(9-14)18-28-19(17-20(29-18)27-11-26-17)25-10-13-4-2-7-16(8-13)21(22,23)24/h2-9,11H,10H2,1H3,(H2,25,26,27,28,29)
InChIKeyTTWQKAPWBCIYGS-UHFFFAOYSA-N
XLogP4.85
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.39
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[3-[6-[[3-(trifluoromethyl)phenyl]methylamino]-7H-purin-2-yl]phenyl]ethanone with MolForge

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Related Compounds

2-(6-methoxy-3-pyridinyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purin-6-amine
CID 117084170
1-[3-[4-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]phenyl]ethanone
CID 117086963
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purin-6-amine
CID 117084695
1-[3-[9-thiophen-3-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]phenyl]ethanone
CID 117086080
6-N-(2-methoxyethyl)-2-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purine-2,6-diamine
CID 155517706
6-N-(2-phenylethyl)-2-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purine-2,6-diamine
CID 155555496
2-N-(1-methylbenzimidazol-2-yl)-6-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purine-2,6-diamine
CID 117086804
2-(3-acetylphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide
CID 117087910
N-[6-(benzylamino)-7H-purin-2-yl]benzamide
CID 155563377
3-acetyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 2442733
N-[3-[(7H-purin-6-ylamino)methyl]phenyl]pyridine-4-carboxamide
CID 47061485
3-[[3-(trifluoromethyl)anilino]methyl]benzoic acid
CID 82095988

Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-[[3-(trifluoromethyl)phenyl]methylamino]-7H-purin-2-yl]phenyl]ethanone?
The IUPAC name of 1-[3-[6-[[3-(trifluoromethyl)phenyl]methylamino]-7H-purin-2-yl]phenyl]ethanone (CID 117082638) is 1-[3-[6-[[3-(trifluoromethyl)phenyl]methylamino]-7H-purin-2-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[6-[[3-(trifluoromethyl)phenyl]methylamino]-7H-purin-2-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-[6-[[3-(trifluoromethyl)phenyl]methylamino]-7H-purin-2-yl]phenyl]ethanone is CC(=O)c1cccc(-c2nc(NCc3cccc(C(F)(F)F)c3)c3[nH]cnc3n2)c1.
What is the InChIKey of 1-[3-[6-[[3-(trifluoromethyl)phenyl]methylamino]-7H-purin-2-yl]phenyl]ethanone?
The InChIKey is TTWQKAPWBCIYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O/c1-12(30)14-5-3-6-15(9-14)18-28-19(17-20(29-18)27-11-26-17)25-10-13-4-2-7-16(8-13)21(22,23)24/h2-9,11H,10H2,1H3,(H2,25,26,27,28,29).
What are the key properties of 1-[3-[6-[[3-(trifluoromethyl)phenyl]methylamino]-7H-purin-2-yl]phenyl]ethanone?
1-[3-[6-[[3-(trifluoromethyl)phenyl]methylamino]-7H-purin-2-yl]phenyl]ethanone has a molecular weight of 411.39 g/mol, XLogP of 4.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6-[[3-(trifluoromethyl)phenyl]methylamino]-7H-purin-2-yl]phenyl]ethanone is sourced from PubChem (CID 117082638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).