1-[3-[4-(2,6-dimethylmorpholin-4-yl)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one

C29H29F3N4O2 — CID 157308617

IUPAC1-[3-[4-(2,6-dimethylmorpholin-4-yl)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one
SMILESCC1CN(c2nc(-c3cccc(CC(=O)Cc4cccc(C(F)(F)F)c4)c3)nc3ccn(C)c23)CC(C)O1
InChIInChI=1S/C29H29F3N4O2/c1-18-16-36(17-19(2)38-18)28-26-25(10-11-35(26)3)33-27(34-28)22-8-4-6-20(12-22)14-24(37)15-21-7-5-9-23(13-21)29(30,31)32/h4-13,18-19H,14-17H2,1-3H3
InChIKeyBCTVXDADXXEMMY-UHFFFAOYSA-N
MW522.57 g/mol
LogP5.62
Rot. Bonds6

About 1-[3-[4-(2,6-dimethylmorpholin-4-yl)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one

1-[3-[4-(2,6-dimethylmorpholin-4-yl)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one (PubChem CID 157308617) has the molecular formula C29H29F3N4O2 and a molecular weight of 522.57 g/mol. Its IUPAC name is 1-[3-[4-(2,6-dimethylmorpholin-4-yl)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-[3-[4-(2,6-dimethylmorpholin-4-yl)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one
PubChem CID157308617
Molecular FormulaC29H29F3N4O2
Molecular Weight522.57 g/mol
Exact Mass522.22
IUPAC Name1-[3-[4-(2,6-dimethylmorpholin-4-yl)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one
SMILESCC1CN(c2nc(-c3cccc(CC(=O)Cc4cccc(C(F)(F)F)c4)c3)nc3ccn(C)c23)CC(C)O1
InChIInChI=1S/C29H29F3N4O2/c1-18-16-36(17-19(2)38-18)28-26-25(10-11-35(26)3)33-27(34-28)22-8-4-6-20(12-22)14-24(37)15-21-7-5-9-23(13-21)29(30,31)32/h4-13,18-19H,14-17H2,1-3H3
InChIKeyBCTVXDADXXEMMY-UHFFFAOYSA-N
XLogP5.62
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.57
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,6R)-2,6-dimethyl-4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]morpholine
CID 30136383
2,6-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]morpholine-4-carboxamide
CID 51274160
1-[3-[5-methyl-4-(pyridin-4-ylmethylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 146621654
2-[4-methyl-3-[(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)amino]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone
CID 157053328
[4-(2,6-dimethylmorpholin-4-yl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 42786487
1-(2,6-dimethylmorpholin-4-yl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]ethanone
CID 86989411
N-[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 112767043
1-(3-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]propan-2-one
CID 62621173
N-[2-(1-methyl-7-oxopyrrolo[2,3-c]pyridin-6-yl)ethyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 119104482
1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 171949810
1-(4-methylpiperidin-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 78768057
6-methyl-1-[2-[3-(trifluoromethyl)phenyl]acetyl]piperidine-3-carboxylic acid
CID 122083935

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(2,6-dimethylmorpholin-4-yl)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one?
The IUPAC name of 1-[3-[4-(2,6-dimethylmorpholin-4-yl)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one (CID 157308617) is 1-[3-[4-(2,6-dimethylmorpholin-4-yl)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one.
What is the SMILES notation for 1-[3-[4-(2,6-dimethylmorpholin-4-yl)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one?
The canonical SMILES for 1-[3-[4-(2,6-dimethylmorpholin-4-yl)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one is CC1CN(c2nc(-c3cccc(CC(=O)Cc4cccc(C(F)(F)F)c4)c3)nc3ccn(C)c23)CC(C)O1.
What is the InChIKey of 1-[3-[4-(2,6-dimethylmorpholin-4-yl)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one?
The InChIKey is BCTVXDADXXEMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N4O2/c1-18-16-36(17-19(2)38-18)28-26-25(10-11-35(26)3)33-27(34-28)22-8-4-6-20(12-22)14-24(37)15-21-7-5-9-23(13-21)29(30,31)32/h4-13,18-19H,14-17H2,1-3H3.
What are the key properties of 1-[3-[4-(2,6-dimethylmorpholin-4-yl)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one?
1-[3-[4-(2,6-dimethylmorpholin-4-yl)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one has a molecular weight of 522.57 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(2,6-dimethylmorpholin-4-yl)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one is sourced from PubChem (CID 157308617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).