1-[4-ethyl-3-(trifluoromethyl)phenyl]-3-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]propan-2-one

C28H28F3N5O2 — CID 167543557

IUPAC1-[4-ethyl-3-(trifluoromethyl)phenyl]-3-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]propan-2-one
SMILESCCc1ccc(CC(=O)Cc2ccc(-c3nc(N4CCOCC4)c4c(ncn4C)n3)cc2)cc1C(F)(F)F
InChIInChI=1S/C28H28F3N5O2/c1-3-20-7-6-19(16-23(20)28(29,30)31)15-22(37)14-18-4-8-21(9-5-18)25-33-26-24(35(2)17-32-26)27(34-25)36-10-12-38-13-11-36/h4-9,16-17H,3,10-15H2,1-2H3
InChIKeyADPTZHSGAVIBBH-UHFFFAOYSA-N
MW523.56 g/mol
LogP4.80
Rot. Bonds7

About 1-[4-ethyl-3-(trifluoromethyl)phenyl]-3-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]propan-2-one

1-[4-ethyl-3-(trifluoromethyl)phenyl]-3-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]propan-2-one (PubChem CID 167543557) has the molecular formula C28H28F3N5O2 and a molecular weight of 523.56 g/mol. Its IUPAC name is 1-[4-ethyl-3-(trifluoromethyl)phenyl]-3-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-[4-ethyl-3-(trifluoromethyl)phenyl]-3-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]propan-2-one
PubChem CID167543557
Molecular FormulaC28H28F3N5O2
Molecular Weight523.56 g/mol
Exact Mass523.22
IUPAC Name1-[4-ethyl-3-(trifluoromethyl)phenyl]-3-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]propan-2-one
SMILESCCc1ccc(CC(=O)Cc2ccc(-c3nc(N4CCOCC4)c4c(ncn4C)n3)cc2)cc1C(F)(F)F
InChIInChI=1S/C28H28F3N5O2/c1-3-20-7-6-19(16-23(20)28(29,30)31)15-22(37)14-18-4-8-21(9-5-18)25-33-26-24(35(2)17-32-26)27(34-25)36-10-12-38-13-11-36/h4-9,16-17H,3,10-15H2,1-2H3
InChIKeyADPTZHSGAVIBBH-UHFFFAOYSA-N
XLogP4.80
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.56
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

9-[(2,4-dimethylphenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine
CID 5271769
9-[(3,4-dimethylphenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine
CID 5271777
1-(4-{6-[(2-methoxyethyl)amino]-9-(propan-2-yl)-9H-purin-2-yl}phenyl)ethan-1-one
CID 23645297
4-[9-[[4-(4-Methylphenyl)phenyl]methyl]purin-6-yl]morpholine
CID 137636423
4-[9-(Naphthalen-2-ylmethyl)purin-6-yl]morpholine
CID 137641682
4-[9-[(4-Phenylphenyl)methyl]purin-6-yl]morpholine
CID 137643774
4-[8-Methyl-9-[(4-phenylphenyl)methyl]purin-6-yl]morpholine
CID 137645978
4-[8-Methyl-9-[(4-pyrimidin-5-ylphenyl)methyl]purin-6-yl]morpholine
CID 137656637
4-[8-Ethyl-9-[(4-phenylphenyl)methyl]purin-6-yl]morpholine
CID 137659470
(E)-3-(2-(6-(Cyclopropylamino)-9H-purin-9-yl)vinyl)-4-methyl-N-[3-(morpholin-4-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 44222822
[(2S,6R)-6-[6-(diethylamino)purin-9-yl]-4-[(4-phenylphenyl)methyl]morpholin-2-yl]methanol
CID 46942915
[(2S,6R)-6-[6-(dimethylamino)purin-9-yl]-4-[(4-phenylphenyl)methyl]morpholin-2-yl]methanol
CID 49789754

Frequently Asked Questions

What is the IUPAC name of 1-[4-ethyl-3-(trifluoromethyl)phenyl]-3-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]propan-2-one?
The IUPAC name of 1-[4-ethyl-3-(trifluoromethyl)phenyl]-3-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]propan-2-one (CID 167543557) is 1-[4-ethyl-3-(trifluoromethyl)phenyl]-3-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]propan-2-one.
What is the SMILES notation for 1-[4-ethyl-3-(trifluoromethyl)phenyl]-3-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]propan-2-one?
The canonical SMILES for 1-[4-ethyl-3-(trifluoromethyl)phenyl]-3-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]propan-2-one is CCc1ccc(CC(=O)Cc2ccc(-c3nc(N4CCOCC4)c4c(ncn4C)n3)cc2)cc1C(F)(F)F.
What is the InChIKey of 1-[4-ethyl-3-(trifluoromethyl)phenyl]-3-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]propan-2-one?
The InChIKey is ADPTZHSGAVIBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5O2/c1-3-20-7-6-19(16-23(20)28(29,30)31)15-22(37)14-18-4-8-21(9-5-18)25-33-26-24(35(2)17-32-26)27(34-25)36-10-12-38-13-11-36/h4-9,16-17H,3,10-15H2,1-2H3.
What are the key properties of 1-[4-ethyl-3-(trifluoromethyl)phenyl]-3-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]propan-2-one?
1-[4-ethyl-3-(trifluoromethyl)phenyl]-3-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]propan-2-one has a molecular weight of 523.56 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-ethyl-3-(trifluoromethyl)phenyl]-3-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]propan-2-one is sourced from PubChem (CID 167543557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).