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

C24H19F3N8O4 — CID 118961029

IUPAC2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide
SMILESCc1ncc(-c2cccc(NC(=O)Cn3cnc4c3c(=O)n(Cc3ccon3)c(=O)n4C)n2)cc1C(F)(F)F
InChIInChI=1S/C24H19F3N8O4/c1-13-16(24(25,26)27)8-14(9-28-13)17-4-3-5-18(30-17)31-19(36)11-34-12-29-21-20(34)22(37)35(23(38)33(21)2)10-15-6-7-39-32-15/h3-9,12H,10-11H2,1-2H3,(H,30,31,36)
InChIKeyYEIMPNFNEMTFDM-UHFFFAOYSA-N
MW540.46 g/mol
LogP2.36
Rot. Bonds6

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

2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide (PubChem CID 118961029) has the molecular formula C24H19F3N8O4 and a molecular weight of 540.46 g/mol. Its IUPAC name is 2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide.

Molecular Properties

Compound Name2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide
PubChem CID118961029
Molecular FormulaC24H19F3N8O4
Molecular Weight540.46 g/mol
Exact Mass540.15
IUPAC Name2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide
SMILESCc1ncc(-c2cccc(NC(=O)Cn3cnc4c3c(=O)n(Cc3ccon3)c(=O)n4C)n2)cc1C(F)(F)F
InChIInChI=1S/C24H19F3N8O4/c1-13-16(24(25,26)27)8-14(9-28-13)17-4-3-5-18(30-17)31-19(36)11-34-12-29-21-20(34)22(37)35(23(38)33(21)2)10-15-6-7-39-32-15/h3-9,12H,10-11H2,1-2H3,(H,30,31,36)
InChIKeyYEIMPNFNEMTFDM-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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide?
The IUPAC name of 2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide (CID 118961029) is 2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide.
What is the SMILES notation for 2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide?
The canonical SMILES for 2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide is Cc1ncc(-c2cccc(NC(=O)Cn3cnc4c3c(=O)n(Cc3ccon3)c(=O)n4C)n2)cc1C(F)(F)F.
What is the InChIKey of 2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide?
The InChIKey is YEIMPNFNEMTFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N8O4/c1-13-16(24(25,26)27)8-14(9-28-13)17-4-3-5-18(30-17)31-19(36)11-34-12-29-21-20(34)22(37)35(23(38)33(21)2)10-15-6-7-39-32-15/h3-9,12H,10-11H2,1-2H3,(H,30,31,36).
What are the key properties of 2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide?
2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(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-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide is sourced from PubChem (CID 118961029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).