5-[2-chloro-3-[2-chloro-3-(6-methoxy-5-methylpyrazin-2-yl)phenyl]anilino]-3,7-dimethylpyrido[3,4-d]pyridazin-4-one

C27H22Cl2N6O2 — CID 177214689

About 5-[2-chloro-3-[2-chloro-3-(6-methoxy-5-methylpyrazin-2-yl)phenyl]anilino]-3,7-dimethylpyrido[3,4-d]pyridazin-4-one

5-[2-chloro-3-[2-chloro-3-(6-methoxy-5-methylpyrazin-2-yl)phenyl]anilino]-3,7-dimethylpyrido[3,4-d]pyridazin-4-one (PubChem CID 177214689) has the molecular formula C27H22Cl2N6O2 and a molecular weight of 533.42 g/mol. Its IUPAC name is 5-[2-chloro-3-[2-chloro-3-(6-methoxy-5-methylpyrazin-2-yl)phenyl]anilino]-3,7-dimethylpyrido[3,4-d]pyridazin-4-one.

Molecular Properties

• Compound Name: 5-[2-chloro-3-[2-chloro-3-(6-methoxy-5-methylpyrazin-2-yl)phenyl]anilino]-3,7-dimethylpyrido[3,4-d]pyridazin-4-one
• PubChem CID: 177214689
• Molecular Formula: C27H22Cl2N6O2
• Molecular Weight: 533.42 g/mol
• Exact Mass: 532.12
• IUPAC Name: 5-[2-chloro-3-[2-chloro-3-(6-methoxy-5-methylpyrazin-2-yl)phenyl]anilino]-3,7-dimethylpyrido[3,4-d]pyridazin-4-one
• SMILES: COc1nc(-c2cccc(-c3cccc(Nc4nc(C)cc5cnn(C)c(=O)c45)c3Cl)c2Cl)cnc1C
• InChI: InChI=1S/C27H22Cl2N6O2/c1-14-11-16-12-31-35(3)27(36)22(16)25(32-14)33-20-10-6-8-18(24(20)29)17-7-5-9-19(23(17)28)21-13-30-15(2)26(34-21)37-4/h5-13H,1-4H3,(H,32,33)
• InChIKey: VXFVMHQLFOZCOV-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 94.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.42
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-3-[2-chloro-3-(6-methoxy-5-methylpyrazin-2-yl)phenyl]anilino]-3,7-dimethylpyrido[3,4-d]pyridazin-4-one?

The IUPAC name of 5-[2-chloro-3-[2-chloro-3-(6-methoxy-5-methylpyrazin-2-yl)phenyl]anilino]-3,7-dimethylpyrido[3,4-d]pyridazin-4-one (CID 177214689) is 5-[2-chloro-3-[2-chloro-3-(6-methoxy-5-methylpyrazin-2-yl)phenyl]anilino]-3,7-dimethylpyrido[3,4-d]pyridazin-4-one.

What is the SMILES notation for 5-[2-chloro-3-[2-chloro-3-(6-methoxy-5-methylpyrazin-2-yl)phenyl]anilino]-3,7-dimethylpyrido[3,4-d]pyridazin-4-one?

The canonical SMILES for 5-[2-chloro-3-[2-chloro-3-(6-methoxy-5-methylpyrazin-2-yl)phenyl]anilino]-3,7-dimethylpyrido[3,4-d]pyridazin-4-one is COc1nc(-c2cccc(-c3cccc(Nc4nc(C)cc5cnn(C)c(=O)c45)c3Cl)c2Cl)cnc1C.

What is the InChIKey of 5-[2-chloro-3-[2-chloro-3-(6-methoxy-5-methylpyrazin-2-yl)phenyl]anilino]-3,7-dimethylpyrido[3,4-d]pyridazin-4-one?

The InChIKey is VXFVMHQLFOZCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2N6O2/c1-14-11-16-12-31-35(3)27(36)22(16)25(32-14)33-20-10-6-8-18(24(20)29)17-7-5-9-19(23(17)28)21-13-30-15(2)26(34-21)37-4/h5-13H,1-4H3,(H,32,33).

What are the key properties of 5-[2-chloro-3-[2-chloro-3-(6-methoxy-5-methylpyrazin-2-yl)phenyl]anilino]-3,7-dimethylpyrido[3,4-d]pyridazin-4-one?

5-[2-chloro-3-[2-chloro-3-(6-methoxy-5-methylpyrazin-2-yl)phenyl]anilino]-3,7-dimethylpyrido[3,4-d]pyridazin-4-one has a molecular weight of 533.42 g/mol, XLogP of 6.13, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-chloro-3-[2-chloro-3-(6-methoxy-5-methylpyrazin-2-yl)phenyl]anilino]-3,7-dimethylpyrido[3,4-d]pyridazin-4-one is sourced from PubChem (CID 177214689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).