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

C19H15F3N8O3 — CID 118960981

IUPAC2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]acetamide
SMILESCc1ncc(-c2cncc(NC(=O)Cn3cnc4c3c(=O)[nH]c(=O)n4C)n2)cc1C(F)(F)F
InChIInChI=1S/C19H15F3N8O3/c1-9-11(19(20,21)22)3-10(4-24-9)12-5-23-6-13(26-12)27-14(31)7-30-8-25-16-15(30)17(32)28-18(33)29(16)2/h3-6,8H,7H2,1-2H3,(H,26,27,31)(H,28,32,33)
InChIKeyAPJXEVQUBBHMMZ-UHFFFAOYSA-N
MW460.38 g/mol
LogP1.24
Rot. Bonds4

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

2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]acetamide (PubChem CID 118960981) has the molecular formula C19H15F3N8O3 and a molecular weight of 460.38 g/mol. Its IUPAC name is 2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]acetamide.

Molecular Properties

Compound Name2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]acetamide
PubChem CID118960981
Molecular FormulaC19H15F3N8O3
Molecular Weight460.38 g/mol
Exact Mass460.12
IUPAC Name2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]acetamide
SMILESCc1ncc(-c2cncc(NC(=O)Cn3cnc4c3c(=O)[nH]c(=O)n4C)n2)cc1C(F)(F)F
InChIInChI=1S/C19H15F3N8O3/c1-9-11(19(20,21)22)3-10(4-24-9)12-5-23-6-13(26-12)27-14(31)7-30-8-25-16-15(30)17(32)28-18(33)29(16)2/h3-6,8H,7H2,1-2H3,(H,26,27,31)(H,28,32,33)
InChIKeyAPJXEVQUBBHMMZ-UHFFFAOYSA-N
XLogP1.24
TPSA140.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.38
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]acetamide?
The IUPAC name of 2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]acetamide (CID 118960981) is 2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]acetamide.
What is the SMILES notation for 2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]acetamide?
The canonical SMILES for 2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]acetamide is Cc1ncc(-c2cncc(NC(=O)Cn3cnc4c3c(=O)[nH]c(=O)n4C)n2)cc1C(F)(F)F.
What is the InChIKey of 2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]acetamide?
The InChIKey is APJXEVQUBBHMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N8O3/c1-9-11(19(20,21)22)3-10(4-24-9)12-5-23-6-13(26-12)27-14(31)7-30-8-25-16-15(30)17(32)28-18(33)29(16)2/h3-6,8H,7H2,1-2H3,(H,26,27,31)(H,28,32,33).
What are the key properties of 2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]acetamide?
2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]acetamide has a molecular weight of 460.38 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]acetamide is sourced from PubChem (CID 118960981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).