2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]acetamide

C22H20FN9O4 — CID 121058129

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)NCCOc2ccc3nnc(-c4cccc(F)c4)n3n2)n(C)c1=O
InChIInChI=1S/C22H20FN9O4/c1-29-20-18(21(34)30(2)22(29)35)31(12-25-20)11-16(33)24-8-9-36-17-7-6-15-26-27-19(32(15)28-17)13-4-3-5-14(23)10-13/h3-7,10,12H,8-9,11H2,1-2H3,(H,24,33)
InChIKeyCMSAJOQUXZQFJE-UHFFFAOYSA-N
MW493.46 g/mol
LogP-0.13
Rot. Bonds7

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]acetamide

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]acetamide (PubChem CID 121058129) has the molecular formula C22H20FN9O4 and a molecular weight of 493.46 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]acetamide
PubChem CID121058129
Molecular FormulaC22H20FN9O4
Molecular Weight493.46 g/mol
Exact Mass493.16
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)NCCOc2ccc3nnc(-c4cccc(F)c4)n3n2)n(C)c1=O
InChIInChI=1S/C22H20FN9O4/c1-29-20-18(21(34)30(2)22(29)35)31(12-25-20)11-16(33)24-8-9-36-17-7-6-15-26-27-19(32(15)28-17)13-4-3-5-14(23)10-13/h3-7,10,12H,8-9,11H2,1-2H3,(H,24,33)
InChIKeyCMSAJOQUXZQFJE-UHFFFAOYSA-N
XLogP-0.13
TPSA143.23 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.46
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-phenoxyethyl)acetamide
CID 27234230
4-acetamido-N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzamide
CID 121058105
1-acetyl-N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]piperidine-4-carboxamide
CID 121058112
1-(4-chlorophenyl)-3-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]urea
CID 42109961
N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-4-propylthiadiazole-5-carboxamide
CID 121058107
N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-6-oxo-3H-pyridazine-3-carboxamide
CID 75118793
N-[2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]ethyl]propanamide
CID 25283360
N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-indol-1-ylacetamide
CID 121057947
N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-methylpropanamide
CID 42109215
N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-(3-methoxyphenyl)acetamide
CID 121057923
N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-1-methyl-2-oxopyridine-3-carboxamide
CID 121057957
N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-methoxypyridine-3-carboxamide
CID 121057982

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]acetamide (CID 121058129) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]acetamide is Cn1c(=O)c2c(ncn2CC(=O)NCCOc2ccc3nnc(-c4cccc(F)c4)n3n2)n(C)c1=O.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]acetamide?
The InChIKey is CMSAJOQUXZQFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN9O4/c1-29-20-18(21(34)30(2)22(29)35)31(12-25-20)11-16(33)24-8-9-36-17-7-6-15-26-27-19(32(15)28-17)13-4-3-5-14(23)10-13/h3-7,10,12H,8-9,11H2,1-2H3,(H,24,33).
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]acetamide?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]acetamide has a molecular weight of 493.46 g/mol, XLogP of -0.13, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]acetamide is sourced from PubChem (CID 121058129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).