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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Related Compounds

4-(8-amino-3-((6R,8aS)-3-oxooctahydroindolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl)-3-methoxy-N-(4-(trifluoromethyl)pyridin-2-yl)benzamide
CID 76902376
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-cyclopropyloxy-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 90283326
N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[9-methyl-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]amino]benzamide
CID 118706742
4-Methyl-3-({3-[2-(Methylamino)pyrimidin-4-Yl]pyridin-2-Yl}oxy)-N-[2-Morpholin-4-Yl-5-(Trifluoromethyl)phenyl]benzamide
CID 16040290
N-(2-methoxy-5-(trifluoromethyl)phenyl)-4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)benzamide
CID 16108988
4-methyl-N-(2-morpholino-5-(trifluoromethyl)phenyl)-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)benzamide
CID 16108990
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-fluoroimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 76902757
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 77106864
[3-(difluoromethoxy)-4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 118286391
N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[6-[4-(trifluoromethoxy)phenyl]-7H-purin-2-yl]amino]benzamide
CID 118706738
US10087188, Example 172
CID 121455794
N-(3-(1-(6-aminopyrimidin-4-yl)-1H-benzo[d]imidazol-2-ylamino)-4-methylphenyl)-3-(1-methylpiperidin-4-yloxy)-5-(trifluoromethyl)benzamide
CID 15948949

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).