2-[[3-(6-methoxy-3-pyridinyl)-6-oxo-5-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimido[5,4-c]pyridazin-8-yl]amino]-N,N-dimethylacetamide

C20H22F3N7O4 — CID 57394623

About 2-[[3-(6-methoxy-3-pyridinyl)-6-oxo-5-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimido[5,4-c]pyridazin-8-yl]amino]-N,N-dimethylacetamide

2-[[3-(6-methoxy-3-pyridinyl)-6-oxo-5-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimido[5,4-c]pyridazin-8-yl]amino]-N,N-dimethylacetamide (PubChem CID 57394623) has the molecular formula C20H22F3N7O4 and a molecular weight of 481.44 g/mol. Its IUPAC name is 2-[[3-(6-methoxy-3-pyridinyl)-6-oxo-5-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimido[5,4-c]pyridazin-8-yl]amino]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[[3-(6-methoxy-3-pyridinyl)-6-oxo-5-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimido[5,4-c]pyridazin-8-yl]amino]-N,N-dimethylacetamide
• PubChem CID: 57394623
• Molecular Formula: C20H22F3N7O4
• Molecular Weight: 481.44 g/mol
• Exact Mass: 481.17
• IUPAC Name: 2-[[3-(6-methoxy-3-pyridinyl)-6-oxo-5-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimido[5,4-c]pyridazin-8-yl]amino]-N,N-dimethylacetamide
• SMILES: COc1ccc(-c2cc3c(nn2)c(NCC(=O)N(C)C)nc(=O)n3CCOCC(F)(F)F)cn1
• InChI: InChI=1S/C20H22F3N7O4/c1-29(2)16(31)10-25-18-17-14(30(19(32)26-18)6-7-34-11-20(21,22)23)8-13(27-28-17)12-4-5-15(33-3)24-9-12/h4-5,8-9H,6-7,10-11H2,1-3H3,(H,25,26,32)
• InChIKey: ZWWZYUASXZMMIK-UHFFFAOYSA-N
• XLogP: 1.34
• TPSA: 124.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.44
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(6-methoxy-3-pyridinyl)-6-oxo-5-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimido[5,4-c]pyridazin-8-yl]amino]-N,N-dimethylacetamide?

The IUPAC name of 2-[[3-(6-methoxy-3-pyridinyl)-6-oxo-5-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimido[5,4-c]pyridazin-8-yl]amino]-N,N-dimethylacetamide (CID 57394623) is 2-[[3-(6-methoxy-3-pyridinyl)-6-oxo-5-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimido[5,4-c]pyridazin-8-yl]amino]-N,N-dimethylacetamide.

What is the SMILES notation for 2-[[3-(6-methoxy-3-pyridinyl)-6-oxo-5-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimido[5,4-c]pyridazin-8-yl]amino]-N,N-dimethylacetamide?

The canonical SMILES for 2-[[3-(6-methoxy-3-pyridinyl)-6-oxo-5-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimido[5,4-c]pyridazin-8-yl]amino]-N,N-dimethylacetamide is COc1ccc(-c2cc3c(nn2)c(NCC(=O)N(C)C)nc(=O)n3CCOCC(F)(F)F)cn1.

What is the InChIKey of 2-[[3-(6-methoxy-3-pyridinyl)-6-oxo-5-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimido[5,4-c]pyridazin-8-yl]amino]-N,N-dimethylacetamide?

The InChIKey is ZWWZYUASXZMMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N7O4/c1-29(2)16(31)10-25-18-17-14(30(19(32)26-18)6-7-34-11-20(21,22)23)8-13(27-28-17)12-4-5-15(33-3)24-9-12/h4-5,8-9H,6-7,10-11H2,1-3H3,(H,25,26,32).

What are the key properties of 2-[[3-(6-methoxy-3-pyridinyl)-6-oxo-5-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimido[5,4-c]pyridazin-8-yl]amino]-N,N-dimethylacetamide?

2-[[3-(6-methoxy-3-pyridinyl)-6-oxo-5-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimido[5,4-c]pyridazin-8-yl]amino]-N,N-dimethylacetamide has a molecular weight of 481.44 g/mol, XLogP of 1.34, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(6-methoxy-3-pyridinyl)-6-oxo-5-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimido[5,4-c]pyridazin-8-yl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 57394623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).