4-methyl-3-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxy-N-[3-(trifluoromethyl)phenyl]benzamide

C26H19F3N6O2 — CID 146555949

IUPAC4-methyl-3-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxy-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Oc1nc(-c2cccnc2)nc2c1ncn2C
InChIInChI=1S/C26H19F3N6O2/c1-15-8-9-16(24(36)32-19-7-3-6-18(12-19)26(27,28)29)11-20(15)37-25-21-23(35(2)14-31-21)33-22(34-25)17-5-4-10-30-13-17/h3-14H,1-2H3,(H,32,36)
InChIKeyYXRBLFSLVHZDAG-UHFFFAOYSA-N
MW504.47 g/mol
LogP5.80
Rot. Bonds5

About 4-methyl-3-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxy-N-[3-(trifluoromethyl)phenyl]benzamide

4-methyl-3-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxy-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 146555949) has the molecular formula C26H19F3N6O2 and a molecular weight of 504.47 g/mol. Its IUPAC name is 4-methyl-3-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxy-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-methyl-3-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxy-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID146555949
Molecular FormulaC26H19F3N6O2
Molecular Weight504.47 g/mol
Exact Mass504.15
IUPAC Name4-methyl-3-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxy-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Oc1nc(-c2cccnc2)nc2c1ncn2C
InChIInChI=1S/C26H19F3N6O2/c1-15-8-9-16(24(36)32-19-7-3-6-18(12-19)26(27,28)29)11-20(15)37-25-21-23(35(2)14-31-21)33-22(34-25)17-5-4-10-30-13-17/h3-14H,1-2H3,(H,32,36)
InChIKeyYXRBLFSLVHZDAG-UHFFFAOYSA-N
XLogP5.80
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.47
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-methyl-3-[(9-methyl-2-pyridin-4-ylpurin-6-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 146622198
N-[4-methyl-3-(2-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide
CID 146556145
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide
CID 146556356
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide
CID 146555645
N-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
CID 16747334
4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 11385486
3-[(3-bromo-6-pyridin-3-ylimidazo[1,2-a]pyrazin-8-yl)amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 146621857
3-[2-(2,6-dimethylmorpholin-4-yl)-9-methylpurin-6-yl]oxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 146555940
4-methyl-3-[(1-methyl-6-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 16746953
2-methyl-5-(1-methyl-6-pyridin-3-ylpyrrolo[2,3-b]pyridin-4-yl)oxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 146555658
3-[(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 138857895
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]oxybenzamide
CID 25226423

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxy-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-methyl-3-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxy-N-[3-(trifluoromethyl)phenyl]benzamide (CID 146555949) is 4-methyl-3-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxy-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-methyl-3-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxy-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-methyl-3-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxy-N-[3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Oc1nc(-c2cccnc2)nc2c1ncn2C.
What is the InChIKey of 4-methyl-3-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxy-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is YXRBLFSLVHZDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N6O2/c1-15-8-9-16(24(36)32-19-7-3-6-18(12-19)26(27,28)29)11-20(15)37-25-21-23(35(2)14-31-21)33-22(34-25)17-5-4-10-30-13-17/h3-14H,1-2H3,(H,32,36).
What are the key properties of 4-methyl-3-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxy-N-[3-(trifluoromethyl)phenyl]benzamide?
4-methyl-3-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxy-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 504.47 g/mol, XLogP of 5.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxy-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 146555949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).