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

C24H19F3N8O4 — CID 118961158

IUPAC2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide
SMILESCc1cc(Cn2c(=O)c3c(ncn3CC(=O)Nc3cccc(-c4ccc(C(F)(F)F)nc4)n3)n(C)c2=O)no1
InChIInChI=1S/C24H19F3N8O4/c1-13-8-15(32-39-13)10-35-22(37)20-21(33(2)23(35)38)29-12-34(20)11-19(36)31-18-5-3-4-16(30-18)14-6-7-17(28-9-14)24(25,26)27/h3-9,12H,10-11H2,1-2H3,(H,30,31,36)
InChIKeyFSWCDZMHVSTAIJ-UHFFFAOYSA-N
MW540.46 g/mol
LogP2.36
Rot. Bonds6

About 2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[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-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide (PubChem CID 118961158) has the molecular formula C24H19F3N8O4 and a molecular weight of 540.46 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-[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-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide
PubChem CID118961158
Molecular FormulaC24H19F3N8O4
Molecular Weight540.46 g/mol
Exact Mass540.15
IUPAC Name2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide
SMILESCc1cc(Cn2c(=O)c3c(ncn3CC(=O)Nc3cccc(-c4ccc(C(F)(F)F)nc4)n3)n(C)c2=O)no1
InChIInChI=1S/C24H19F3N8O4/c1-13-8-15(32-39-13)10-35-22(37)20-21(33(2)23(35)38)29-12-34(20)11-19(36)31-18-5-3-4-16(30-18)14-6-7-17(28-9-14)24(25,26)27/h3-9,12H,10-11H2,1-2H3,(H,30,31,36)
InChIKeyFSWCDZMHVSTAIJ-UHFFFAOYSA-N
XLogP2.36
TPSA142.73 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.46
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

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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-[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-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide (CID 118961158) is 2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[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-[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-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide is Cc1cc(Cn2c(=O)c3c(ncn3CC(=O)Nc3cccc(-c4ccc(C(F)(F)F)nc4)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-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide?
The InChIKey is FSWCDZMHVSTAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N8O4/c1-13-8-15(32-39-13)10-35-22(37)20-21(33(2)23(35)38)29-12-34(20)11-19(36)31-18-5-3-4-16(30-18)14-6-7-17(28-9-14)24(25,26)27/h3-9,12H,10-11H2,1-2H3,(H,30,31,36).
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-[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-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide has a molecular weight of 540.46 g/mol, XLogP of 2.36, 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-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide is sourced from PubChem (CID 118961158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).