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

C25H23F3N6O3 — CID 146555586

IUPAC4-methyl-3-(9-methyl-2-morpholin-4-ylpurin-6-yl)oxy-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Oc1nc(N2CCOCC2)nc2c1ncn2C
InChIInChI=1S/C25H23F3N6O3/c1-15-6-7-16(22(35)30-18-5-3-4-17(13-18)25(26,27)28)12-19(15)37-23-20-21(33(2)14-29-20)31-24(32-23)34-8-10-36-11-9-34/h3-7,12-14H,8-11H2,1-2H3,(H,30,35)
InChIKeyAHOLJAMJVLBLAZ-UHFFFAOYSA-N
MW512.49 g/mol
LogP4.57
Rot. Bonds5

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

4-methyl-3-(9-methyl-2-morpholin-4-ylpurin-6-yl)oxy-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 146555586) has the molecular formula C25H23F3N6O3 and a molecular weight of 512.49 g/mol. Its IUPAC name is 4-methyl-3-(9-methyl-2-morpholin-4-ylpurin-6-yl)oxy-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-methyl-3-(9-methyl-2-morpholin-4-ylpurin-6-yl)oxy-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID146555586
Molecular FormulaC25H23F3N6O3
Molecular Weight512.49 g/mol
Exact Mass512.18
IUPAC Name4-methyl-3-(9-methyl-2-morpholin-4-ylpurin-6-yl)oxy-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Oc1nc(N2CCOCC2)nc2c1ncn2C
InChIInChI=1S/C25H23F3N6O3/c1-15-6-7-16(22(35)30-18-5-3-4-17(13-18)25(26,27)28)12-19(15)37-23-20-21(33(2)14-29-20)31-24(32-23)34-8-10-36-11-9-34/h3-7,12-14H,8-11H2,1-2H3,(H,30,35)
InChIKeyAHOLJAMJVLBLAZ-UHFFFAOYSA-N
XLogP4.57
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.49
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(9-methyl-2-morpholin-4-ylpurin-6-yl)oxy-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-methyl-3-(9-methyl-2-morpholin-4-ylpurin-6-yl)oxy-N-[3-(trifluoromethyl)phenyl]benzamide (CID 146555586) is 4-methyl-3-(9-methyl-2-morpholin-4-ylpurin-6-yl)oxy-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-methyl-3-(9-methyl-2-morpholin-4-ylpurin-6-yl)oxy-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-methyl-3-(9-methyl-2-morpholin-4-ylpurin-6-yl)oxy-N-[3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Oc1nc(N2CCOCC2)nc2c1ncn2C.
What is the InChIKey of 4-methyl-3-(9-methyl-2-morpholin-4-ylpurin-6-yl)oxy-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is AHOLJAMJVLBLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N6O3/c1-15-6-7-16(22(35)30-18-5-3-4-17(13-18)25(26,27)28)12-19(15)37-23-20-21(33(2)14-29-20)31-24(32-23)34-8-10-36-11-9-34/h3-7,12-14H,8-11H2,1-2H3,(H,30,35).
What are the key properties of 4-methyl-3-(9-methyl-2-morpholin-4-ylpurin-6-yl)oxy-N-[3-(trifluoromethyl)phenyl]benzamide?
4-methyl-3-(9-methyl-2-morpholin-4-ylpurin-6-yl)oxy-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 512.49 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(9-methyl-2-morpholin-4-ylpurin-6-yl)oxy-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 146555586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).