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

C25H17F3N6O2 — CID 146555582

IUPAC3-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxy-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCn1cnc2c(Oc3cccc(C(=O)Nc4cccc(C(F)(F)F)c4)c3)nc(-c3cccnc3)nc21
InChIInChI=1S/C25H17F3N6O2/c1-34-14-30-20-22(34)32-21(16-6-4-10-29-13-16)33-24(20)36-19-9-2-5-15(11-19)23(35)31-18-8-3-7-17(12-18)25(26,27)28/h2-14H,1H3,(H,31,35)
InChIKeyVBTZGJWVSUJXPO-UHFFFAOYSA-N
MW490.45 g/mol
LogP5.49
Rot. Bonds5

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

3-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxy-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 146555582) has the molecular formula C25H17F3N6O2 and a molecular weight of 490.45 g/mol. Its IUPAC name is 3-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxy-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxy-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID146555582
Molecular FormulaC25H17F3N6O2
Molecular Weight490.45 g/mol
Exact Mass490.14
IUPAC Name3-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxy-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCn1cnc2c(Oc3cccc(C(=O)Nc4cccc(C(F)(F)F)c4)c3)nc(-c3cccnc3)nc21
InChIInChI=1S/C25H17F3N6O2/c1-34-14-30-20-22(34)32-21(16-6-4-10-29-13-16)33-24(20)36-19-9-2-5-15(11-19)23(35)31-18-8-3-7-17(12-18)25(26,27)28/h2-14H,1H3,(H,31,35)
InChIKeyVBTZGJWVSUJXPO-UHFFFAOYSA-N
XLogP5.49
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.45
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxy-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxy-N-[3-(trifluoromethyl)phenyl]benzamide (CID 146555582) is 3-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxy-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxy-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxy-N-[3-(trifluoromethyl)phenyl]benzamide is Cn1cnc2c(Oc3cccc(C(=O)Nc4cccc(C(F)(F)F)c4)c3)nc(-c3cccnc3)nc21.
What is the InChIKey of 3-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxy-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is VBTZGJWVSUJXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N6O2/c1-34-14-30-20-22(34)32-21(16-6-4-10-29-13-16)33-24(20)36-19-9-2-5-15(11-19)23(35)31-18-8-3-7-17(12-18)25(26,27)28/h2-14H,1H3,(H,31,35).
What are the key properties of 3-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxy-N-[3-(trifluoromethyl)phenyl]benzamide?
3-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxy-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 490.45 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxy-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 146555582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).