2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide

C25H21F3N8O4 — CID 118961185

IUPAC2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide
SMILESCc1cc(Cn2c(=O)c3c(ncn3CC(=O)Nc3cccc(-c4cnc(C(F)(F)F)c(C)c4)n3)n(C)c2=O)no1
InChIInChI=1S/C25H21F3N8O4/c1-13-7-15(9-29-21(13)25(26,27)28)17-5-4-6-18(31-17)32-19(37)11-35-12-30-22-20(35)23(38)36(24(39)34(22)3)10-16-8-14(2)40-33-16/h4-9,12H,10-11H2,1-3H3,(H,31,32,37)
InChIKeyIMIIJHHHGZTGLU-UHFFFAOYSA-N
MW554.49 g/mol
LogP2.66
Rot. Bonds6

About 2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide

2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide (PubChem CID 118961185) has the molecular formula C25H21F3N8O4 and a molecular weight of 554.49 g/mol. Its IUPAC name is 2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide.

Molecular Properties

Compound Name2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide
PubChem CID118961185
Molecular FormulaC25H21F3N8O4
Molecular Weight554.49 g/mol
Exact Mass554.16
IUPAC Name2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide
SMILESCc1cc(Cn2c(=O)c3c(ncn3CC(=O)Nc3cccc(-c4cnc(C(F)(F)F)c(C)c4)n3)n(C)c2=O)no1
InChIInChI=1S/C25H21F3N8O4/c1-13-7-15(9-29-21(13)25(26,27)28)17-5-4-6-18(31-17)32-19(37)11-35-12-30-22-20(35)23(38)36(24(39)34(22)3)10-16-8-14(2)40-33-16/h4-9,12H,10-11H2,1-3H3,(H,31,32,37)
InChIKeyIMIIJHHHGZTGLU-UHFFFAOYSA-N
XLogP2.66
TPSA142.73 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.49
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide?
The IUPAC name of 2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide (CID 118961185) is 2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide.
What is the SMILES notation for 2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide?
The canonical SMILES for 2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide is Cc1cc(Cn2c(=O)c3c(ncn3CC(=O)Nc3cccc(-c4cnc(C(F)(F)F)c(C)c4)n3)n(C)c2=O)no1.
What is the InChIKey of 2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide?
The InChIKey is IMIIJHHHGZTGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N8O4/c1-13-7-15(9-29-21(13)25(26,27)28)17-5-4-6-18(31-17)32-19(37)11-35-12-30-22-20(35)23(38)36(24(39)34(22)3)10-16-8-14(2)40-33-16/h4-9,12H,10-11H2,1-3H3,(H,31,32,37).
What are the key properties of 2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide?
2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide has a molecular weight of 554.49 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide is sourced from PubChem (CID 118961185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).