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

C27H27F3N6O3 — CID 146555596

IUPAC3-[2-(2,6-dimethylmorpholin-4-yl)-9-methylpurin-6-yl]oxy-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Oc1nc(N2CC(C)OC(C)C2)nc2c1ncn2C
InChIInChI=1S/C27H27F3N6O3/c1-15-8-9-18(24(37)32-20-7-5-6-19(11-20)27(28,29)30)10-21(15)39-25-22-23(35(4)14-31-22)33-26(34-25)36-12-16(2)38-17(3)13-36/h5-11,14,16-17H,12-13H2,1-4H3,(H,32,37)
InChIKeyNIWWWRYPHCNOAB-UHFFFAOYSA-N
MW540.55 g/mol
LogP5.35
Rot. Bonds5

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

3-[2-(2,6-dimethylmorpholin-4-yl)-9-methylpurin-6-yl]oxy-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 146555596) has the molecular formula C27H27F3N6O3 and a molecular weight of 540.55 g/mol. Its IUPAC name is 3-[2-(2,6-dimethylmorpholin-4-yl)-9-methylpurin-6-yl]oxy-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[2-(2,6-dimethylmorpholin-4-yl)-9-methylpurin-6-yl]oxy-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID146555596
Molecular FormulaC27H27F3N6O3
Molecular Weight540.55 g/mol
Exact Mass540.21
IUPAC Name3-[2-(2,6-dimethylmorpholin-4-yl)-9-methylpurin-6-yl]oxy-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Oc1nc(N2CC(C)OC(C)C2)nc2c1ncn2C
InChIInChI=1S/C27H27F3N6O3/c1-15-8-9-18(24(37)32-20-7-5-6-19(11-20)27(28,29)30)10-21(15)39-25-22-23(35(4)14-31-22)33-26(34-25)36-12-16(2)38-17(3)13-36/h5-11,14,16-17H,12-13H2,1-4H3,(H,32,37)
InChIKeyNIWWWRYPHCNOAB-UHFFFAOYSA-N
XLogP5.35
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.55
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,6-dimethylmorpholin-4-yl)-9-methylpurin-6-yl]oxy-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[2-(2,6-dimethylmorpholin-4-yl)-9-methylpurin-6-yl]oxy-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (CID 146555596) is 3-[2-(2,6-dimethylmorpholin-4-yl)-9-methylpurin-6-yl]oxy-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[2-(2,6-dimethylmorpholin-4-yl)-9-methylpurin-6-yl]oxy-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[2-(2,6-dimethylmorpholin-4-yl)-9-methylpurin-6-yl]oxy-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Oc1nc(N2CC(C)OC(C)C2)nc2c1ncn2C.
What is the InChIKey of 3-[2-(2,6-dimethylmorpholin-4-yl)-9-methylpurin-6-yl]oxy-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is NIWWWRYPHCNOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O3/c1-15-8-9-18(24(37)32-20-7-5-6-19(11-20)27(28,29)30)10-21(15)39-25-22-23(35(4)14-31-22)33-26(34-25)36-12-16(2)38-17(3)13-36/h5-11,14,16-17H,12-13H2,1-4H3,(H,32,37).
What are the key properties of 3-[2-(2,6-dimethylmorpholin-4-yl)-9-methylpurin-6-yl]oxy-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
3-[2-(2,6-dimethylmorpholin-4-yl)-9-methylpurin-6-yl]oxy-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 540.55 g/mol, XLogP of 5.35, 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-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 146555596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).