2-methyl-5-(9-methyl-2-pyridin-4-ylpurin-6-yl)oxy-N-[3-(trifluoromethyl)phenyl]benzamide

C26H19F3N6O2 — CID 146555593

IUPAC2-methyl-5-(9-methyl-2-pyridin-4-ylpurin-6-yl)oxy-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(Oc2nc(-c3ccncc3)nc3c2ncn3C)cc1C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H19F3N6O2/c1-15-6-7-19(13-20(15)24(36)32-18-5-3-4-17(12-18)26(27,28)29)37-25-21-23(35(2)14-31-21)33-22(34-25)16-8-10-30-11-9-16/h3-14H,1-2H3,(H,32,36)
InChIKeyKTRGEUMLKBGLPG-UHFFFAOYSA-N
MW504.47 g/mol
LogP5.80
Rot. Bonds5

About 2-methyl-5-(9-methyl-2-pyridin-4-ylpurin-6-yl)oxy-N-[3-(trifluoromethyl)phenyl]benzamide

2-methyl-5-(9-methyl-2-pyridin-4-ylpurin-6-yl)oxy-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 146555593) has the molecular formula C26H19F3N6O2 and a molecular weight of 504.47 g/mol. Its IUPAC name is 2-methyl-5-(9-methyl-2-pyridin-4-ylpurin-6-yl)oxy-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name2-methyl-5-(9-methyl-2-pyridin-4-ylpurin-6-yl)oxy-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID146555593
Molecular FormulaC26H19F3N6O2
Molecular Weight504.47 g/mol
Exact Mass504.15
IUPAC Name2-methyl-5-(9-methyl-2-pyridin-4-ylpurin-6-yl)oxy-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(Oc2nc(-c3ccncc3)nc3c2ncn3C)cc1C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H19F3N6O2/c1-15-6-7-19(13-20(15)24(36)32-18-5-3-4-17(12-18)26(27,28)29)37-25-21-23(35(2)14-31-21)33-22(34-25)16-8-10-30-11-9-16/h3-14H,1-2H3,(H,32,36)
InChIKeyKTRGEUMLKBGLPG-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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(9-methyl-2-pyridin-4-ylpurin-6-yl)oxy-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 2-methyl-5-(9-methyl-2-pyridin-4-ylpurin-6-yl)oxy-N-[3-(trifluoromethyl)phenyl]benzamide (CID 146555593) is 2-methyl-5-(9-methyl-2-pyridin-4-ylpurin-6-yl)oxy-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 2-methyl-5-(9-methyl-2-pyridin-4-ylpurin-6-yl)oxy-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 2-methyl-5-(9-methyl-2-pyridin-4-ylpurin-6-yl)oxy-N-[3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(Oc2nc(-c3ccncc3)nc3c2ncn3C)cc1C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-methyl-5-(9-methyl-2-pyridin-4-ylpurin-6-yl)oxy-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is KTRGEUMLKBGLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N6O2/c1-15-6-7-19(13-20(15)24(36)32-18-5-3-4-17(12-18)26(27,28)29)37-25-21-23(35(2)14-31-21)33-22(34-25)16-8-10-30-11-9-16/h3-14H,1-2H3,(H,32,36).
What are the key properties of 2-methyl-5-(9-methyl-2-pyridin-4-ylpurin-6-yl)oxy-N-[3-(trifluoromethyl)phenyl]benzamide?
2-methyl-5-(9-methyl-2-pyridin-4-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 2-methyl-5-(9-methyl-2-pyridin-4-ylpurin-6-yl)oxy-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 146555593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).