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

C22H20F3N7O4 — CID 118969935

IUPAC2-[1-(2-hydroxyethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide
SMILESCc1ncc(-c2cccc(NC(=O)Cn3cnc4c3c(=O)n(CCO)c(=O)n4C)n2)cc1C(F)(F)F
InChIInChI=1S/C22H20F3N7O4/c1-12-14(22(23,24)25)8-13(9-26-12)15-4-3-5-16(28-15)29-17(34)10-31-11-27-19-18(31)20(35)32(6-7-33)21(36)30(19)2/h3-5,8-9,11,33H,6-7,10H2,1-2H3,(H,28,29,34)
InChIKeyNAIQURVKOAEMNP-UHFFFAOYSA-N
MW503.44 g/mol
LogP1.31
Rot. Bonds6

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

2-[1-(2-hydroxyethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide (PubChem CID 118969935) has the molecular formula C22H20F3N7O4 and a molecular weight of 503.44 g/mol. Its IUPAC name is 2-[1-(2-hydroxyethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide.

Molecular Properties

Compound Name2-[1-(2-hydroxyethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide
PubChem CID118969935
Molecular FormulaC22H20F3N7O4
Molecular Weight503.44 g/mol
Exact Mass503.15
IUPAC Name2-[1-(2-hydroxyethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide
SMILESCc1ncc(-c2cccc(NC(=O)Cn3cnc4c3c(=O)n(CCO)c(=O)n4C)n2)cc1C(F)(F)F
InChIInChI=1S/C22H20F3N7O4/c1-12-14(22(23,24)25)8-13(9-26-12)15-4-3-5-16(28-15)29-17(34)10-31-11-27-19-18(31)20(35)32(6-7-33)21(36)30(19)2/h3-5,8-9,11,33H,6-7,10H2,1-2H3,(H,28,29,34)
InChIKeyNAIQURVKOAEMNP-UHFFFAOYSA-N
XLogP1.31
TPSA136.93 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.44
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-hydroxyethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide?
The IUPAC name of 2-[1-(2-hydroxyethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide (CID 118969935) is 2-[1-(2-hydroxyethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide.
What is the SMILES notation for 2-[1-(2-hydroxyethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide?
The canonical SMILES for 2-[1-(2-hydroxyethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide is Cc1ncc(-c2cccc(NC(=O)Cn3cnc4c3c(=O)n(CCO)c(=O)n4C)n2)cc1C(F)(F)F.
What is the InChIKey of 2-[1-(2-hydroxyethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide?
The InChIKey is NAIQURVKOAEMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N7O4/c1-12-14(22(23,24)25)8-13(9-26-12)15-4-3-5-16(28-15)29-17(34)10-31-11-27-19-18(31)20(35)32(6-7-33)21(36)30(19)2/h3-5,8-9,11,33H,6-7,10H2,1-2H3,(H,28,29,34).
What are the key properties of 2-[1-(2-hydroxyethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide?
2-[1-(2-hydroxyethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide has a molecular weight of 503.44 g/mol, XLogP of 1.31, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-hydroxyethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide is sourced from PubChem (CID 118969935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).