3-[2-(2,6-dimethylmorpholin-4-yl)-9-methylpurin-6-yl]oxy-N-[3-(trifluoromethyl)phenyl]benzamide

C26H25F3N6O3 — CID 146555940

IUPAC3-[2-(2,6-dimethylmorpholin-4-yl)-9-methylpurin-6-yl]oxy-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCC1CN(c2nc(Oc3cccc(C(=O)Nc4cccc(C(F)(F)F)c4)c3)c3ncn(C)c3n2)CC(C)O1
InChIInChI=1S/C26H25F3N6O3/c1-15-12-35(13-16(2)37-15)25-32-22-21(30-14-34(22)3)24(33-25)38-20-9-4-6-17(10-20)23(36)31-19-8-5-7-18(11-19)26(27,28)29/h4-11,14-16H,12-13H2,1-3H3,(H,31,36)
InChIKeyHSPGYZDOVPNJAW-UHFFFAOYSA-N
MW526.52 g/mol
LogP5.04
Rot. Bonds5

About 3-[2-(2,6-dimethylmorpholin-4-yl)-9-methylpurin-6-yl]oxy-N-[3-(trifluoromethyl)phenyl]benzamide

3-[2-(2,6-dimethylmorpholin-4-yl)-9-methylpurin-6-yl]oxy-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 146555940) has the molecular formula C26H25F3N6O3 and a molecular weight of 526.52 g/mol. Its IUPAC name is 3-[2-(2,6-dimethylmorpholin-4-yl)-9-methylpurin-6-yl]oxy-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[2-(2,6-dimethylmorpholin-4-yl)-9-methylpurin-6-yl]oxy-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID146555940
Molecular FormulaC26H25F3N6O3
Molecular Weight526.52 g/mol
Exact Mass526.19
IUPAC Name3-[2-(2,6-dimethylmorpholin-4-yl)-9-methylpurin-6-yl]oxy-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCC1CN(c2nc(Oc3cccc(C(=O)Nc4cccc(C(F)(F)F)c4)c3)c3ncn(C)c3n2)CC(C)O1
InChIInChI=1S/C26H25F3N6O3/c1-15-12-35(13-16(2)37-15)25-32-22-21(30-14-34(22)3)24(33-25)38-20-9-4-6-17(10-20)23(36)31-19-8-5-7-18(11-19)26(27,28)29/h4-11,14-16H,12-13H2,1-3H3,(H,31,36)
InChIKeyHSPGYZDOVPNJAW-UHFFFAOYSA-N
XLogP5.04
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.52
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-methyl-3-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 146555949
3-[6-(2,6-dimethylmorpholin-4-yl)-2-methylpyrazolo[3,4-d]pyrimidin-4-yl]oxy-4-methyl-N-(3-methylphenyl)benzamide
CID 157457117
3-[[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 86655380
3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 58587740
4-methyl-3-[(9-methyl-2-pyridin-4-ylpurin-6-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 146622198
3-methyl-N-[3-(trifluoromethyl)phenyl]imidazole-4-carboxamide
CID 91802666
3-[[3-(2-methylpropoxy)benzoyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 26167969
3-ethoxy-N-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 28639289
N-[3-[2-(cyclopropanecarbonylamino)-3-methylbenzimidazol-5-yl]oxyphenyl]-3-(trifluoromethyl)benzamide
CID 58349020
3-acetamido-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 46513424
3-[2-(2,6-dimethylmorpholin-4-yl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 146556228
3-methoxy-N-[3-[[[3-(trifluoromethyl)benzoyl]amino]carbamoyl]phenyl]benzamide
CID 126228131

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,6-dimethylmorpholin-4-yl)-9-methylpurin-6-yl]oxy-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[2-(2,6-dimethylmorpholin-4-yl)-9-methylpurin-6-yl]oxy-N-[3-(trifluoromethyl)phenyl]benzamide (CID 146555940) is 3-[2-(2,6-dimethylmorpholin-4-yl)-9-methylpurin-6-yl]oxy-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[2-(2,6-dimethylmorpholin-4-yl)-9-methylpurin-6-yl]oxy-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[2-(2,6-dimethylmorpholin-4-yl)-9-methylpurin-6-yl]oxy-N-[3-(trifluoromethyl)phenyl]benzamide is CC1CN(c2nc(Oc3cccc(C(=O)Nc4cccc(C(F)(F)F)c4)c3)c3ncn(C)c3n2)CC(C)O1.
What is the InChIKey of 3-[2-(2,6-dimethylmorpholin-4-yl)-9-methylpurin-6-yl]oxy-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is HSPGYZDOVPNJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N6O3/c1-15-12-35(13-16(2)37-15)25-32-22-21(30-14-34(22)3)24(33-25)38-20-9-4-6-17(10-20)23(36)31-19-8-5-7-18(11-19)26(27,28)29/h4-11,14-16H,12-13H2,1-3H3,(H,31,36).
What are the key properties of 3-[2-(2,6-dimethylmorpholin-4-yl)-9-methylpurin-6-yl]oxy-N-[3-(trifluoromethyl)phenyl]benzamide?
3-[2-(2,6-dimethylmorpholin-4-yl)-9-methylpurin-6-yl]oxy-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 526.52 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,6-dimethylmorpholin-4-yl)-9-methylpurin-6-yl]oxy-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 146555940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).