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

C23H22F3N7O4 — CID 118961097

IUPAC2-[1-(3-hydroxypropyl)-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(CCCO)c(=O)n4C)n2)cc1C(F)(F)F
InChIInChI=1S/C23H22F3N7O4/c1-13-15(23(24,25)26)9-14(10-27-13)16-5-3-6-17(29-16)30-18(35)11-32-12-28-20-19(32)21(36)33(7-4-8-34)22(37)31(20)2/h3,5-6,9-10,12,34H,4,7-8,11H2,1-2H3,(H,29,30,35)
InChIKeyTYVAUHSKNIQPSU-UHFFFAOYSA-N
MW517.47 g/mol
LogP1.70
Rot. Bonds7

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

2-[1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide (PubChem CID 118961097) has the molecular formula C23H22F3N7O4 and a molecular weight of 517.47 g/mol. Its IUPAC name is 2-[1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide.

Molecular Properties

Compound Name2-[1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide
PubChem CID118961097
Molecular FormulaC23H22F3N7O4
Molecular Weight517.47 g/mol
Exact Mass517.17
IUPAC Name2-[1-(3-hydroxypropyl)-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(CCCO)c(=O)n4C)n2)cc1C(F)(F)F
InChIInChI=1S/C23H22F3N7O4/c1-13-15(23(24,25)26)9-14(10-27-13)16-5-3-6-17(29-16)30-18(35)11-32-12-28-20-19(32)21(36)33(7-4-8-34)22(37)31(20)2/h3,5-6,9-10,12,34H,4,7-8,11H2,1-2H3,(H,29,30,35)
InChIKeyTYVAUHSKNIQPSU-UHFFFAOYSA-N
XLogP1.70
TPSA136.93 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.47
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide?
The IUPAC name of 2-[1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide (CID 118961097) is 2-[1-(3-hydroxypropyl)-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-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide?
The canonical SMILES for 2-[1-(3-hydroxypropyl)-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(CCCO)c(=O)n4C)n2)cc1C(F)(F)F.
What is the InChIKey of 2-[1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide?
The InChIKey is TYVAUHSKNIQPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N7O4/c1-13-15(23(24,25)26)9-14(10-27-13)16-5-3-6-17(29-16)30-18(35)11-32-12-28-20-19(32)21(36)33(7-4-8-34)22(37)31(20)2/h3,5-6,9-10,12,34H,4,7-8,11H2,1-2H3,(H,29,30,35).
What are the key properties of 2-[1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide?
2-[1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide has a molecular weight of 517.47 g/mol, XLogP of 1.70, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide is sourced from PubChem (CID 118961097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).