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

C32H34F3N5O3 — CID 167650070

IUPAC1-[4-ethyl-3-(trifluoromethyl)phenyl]-3-[4-[6-morpholin-4-yl-7-(oxan-2-yl)purin-2-yl]phenyl]propan-2-one
SMILESCCc1ccc(CC(=O)Cc2ccc(-c3nc(N4CCOCC4)c4c(ncn4C4CCCCO4)n3)cc2)cc1C(F)(F)F
InChIInChI=1S/C32H34F3N5O3/c1-2-23-9-8-22(19-26(23)32(33,34)35)18-25(41)17-21-6-10-24(11-7-21)29-37-30-28(31(38-29)39-12-15-42-16-13-39)40(20-36-30)27-5-3-4-14-43-27/h6-11,19-20,27H,2-5,12-18H2,1H3
InChIKeyDBZHROWKFFYMTF-UHFFFAOYSA-N
MW593.65 g/mol
LogP5.96
Rot. Bonds8

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

1-[4-ethyl-3-(trifluoromethyl)phenyl]-3-[4-[6-morpholin-4-yl-7-(oxan-2-yl)purin-2-yl]phenyl]propan-2-one (PubChem CID 167650070) has the molecular formula C32H34F3N5O3 and a molecular weight of 593.65 g/mol. Its IUPAC name is 1-[4-ethyl-3-(trifluoromethyl)phenyl]-3-[4-[6-morpholin-4-yl-7-(oxan-2-yl)purin-2-yl]phenyl]propan-2-one.

Molecular Properties

Compound Name1-[4-ethyl-3-(trifluoromethyl)phenyl]-3-[4-[6-morpholin-4-yl-7-(oxan-2-yl)purin-2-yl]phenyl]propan-2-one
PubChem CID167650070
Molecular FormulaC32H34F3N5O3
Molecular Weight593.65 g/mol
Exact Mass593.26
IUPAC Name1-[4-ethyl-3-(trifluoromethyl)phenyl]-3-[4-[6-morpholin-4-yl-7-(oxan-2-yl)purin-2-yl]phenyl]propan-2-one
SMILESCCc1ccc(CC(=O)Cc2ccc(-c3nc(N4CCOCC4)c4c(ncn4C4CCCCO4)n3)cc2)cc1C(F)(F)F
InChIInChI=1S/C32H34F3N5O3/c1-2-23-9-8-22(19-26(23)32(33,34)35)18-25(41)17-21-6-10-24(11-7-21)29-37-30-28(31(38-29)39-12-15-42-16-13-39)40(20-36-30)27-5-3-4-14-43-27/h6-11,19-20,27H,2-5,12-18H2,1H3
InChIKeyDBZHROWKFFYMTF-UHFFFAOYSA-N
XLogP5.96
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.65
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[9-[[4-(4-Methylphenyl)phenyl]methyl]purin-6-yl]morpholine
CID 137636423
4-[9-(Naphthalen-2-ylmethyl)purin-6-yl]morpholine
CID 137641682
Ethyl 2-[4-(9-benzylpurin-6-yl)phenyl]-2,2-difluoroacetate
CID 162398855
N,N-dimethyl-2-morpholin-4-yl-7-(naphthalen-2-ylmethyl)purin-6-amine
CID 177644300
4-[2-Morpholin-4-yl-7-(naphthalen-2-ylmethyl)purin-6-yl]morpholine
CID 177644954
(4-Methylpiperazin-1-yl)-[4-[6-(2-morpholin-4-ylethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]methanone
CID 117080577
1-[3-[6-(4-Morpholin-4-ylanilino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]ethanone
CID 117081965
4-[6-(2-Morpholin-4-ylethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]benzamide
CID 117083554
1-[3-[6-(2-Morpholin-4-ylethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]ethanone
CID 117084858
1-[3-[6-[(1-Benzylpiperidin-4-yl)amino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]ethanone
CID 117091289
2-butoxy-N-(2-morpholin-4-ylethyl)-9-[[2-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 25221019
2-(1H-isoindol-4-yl)-4-morpholin-4-yl-6-(trifluoromethyl)-8,9-dihydro-6H-purino[8,9-c][1,4]oxazine
CID 57387651

Frequently Asked Questions

What is the IUPAC name of 1-[4-ethyl-3-(trifluoromethyl)phenyl]-3-[4-[6-morpholin-4-yl-7-(oxan-2-yl)purin-2-yl]phenyl]propan-2-one?
The IUPAC name of 1-[4-ethyl-3-(trifluoromethyl)phenyl]-3-[4-[6-morpholin-4-yl-7-(oxan-2-yl)purin-2-yl]phenyl]propan-2-one (CID 167650070) is 1-[4-ethyl-3-(trifluoromethyl)phenyl]-3-[4-[6-morpholin-4-yl-7-(oxan-2-yl)purin-2-yl]phenyl]propan-2-one.
What is the SMILES notation for 1-[4-ethyl-3-(trifluoromethyl)phenyl]-3-[4-[6-morpholin-4-yl-7-(oxan-2-yl)purin-2-yl]phenyl]propan-2-one?
The canonical SMILES for 1-[4-ethyl-3-(trifluoromethyl)phenyl]-3-[4-[6-morpholin-4-yl-7-(oxan-2-yl)purin-2-yl]phenyl]propan-2-one is CCc1ccc(CC(=O)Cc2ccc(-c3nc(N4CCOCC4)c4c(ncn4C4CCCCO4)n3)cc2)cc1C(F)(F)F.
What is the InChIKey of 1-[4-ethyl-3-(trifluoromethyl)phenyl]-3-[4-[6-morpholin-4-yl-7-(oxan-2-yl)purin-2-yl]phenyl]propan-2-one?
The InChIKey is DBZHROWKFFYMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3N5O3/c1-2-23-9-8-22(19-26(23)32(33,34)35)18-25(41)17-21-6-10-24(11-7-21)29-37-30-28(31(38-29)39-12-15-42-16-13-39)40(20-36-30)27-5-3-4-14-43-27/h6-11,19-20,27H,2-5,12-18H2,1H3.
What are the key properties of 1-[4-ethyl-3-(trifluoromethyl)phenyl]-3-[4-[6-morpholin-4-yl-7-(oxan-2-yl)purin-2-yl]phenyl]propan-2-one?
1-[4-ethyl-3-(trifluoromethyl)phenyl]-3-[4-[6-morpholin-4-yl-7-(oxan-2-yl)purin-2-yl]phenyl]propan-2-one has a molecular weight of 593.65 g/mol, XLogP of 5.96, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-ethyl-3-(trifluoromethyl)phenyl]-3-[4-[6-morpholin-4-yl-7-(oxan-2-yl)purin-2-yl]phenyl]propan-2-one is sourced from PubChem (CID 167650070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).