1-[3-cyano-4-[[4-(4-methoxyphenoxy)phenyl]methylamino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-3-(2-methoxyethyl)urea

C27H28N6O4 — CID 142814796

About 1-[3-cyano-4-[[4-(4-methoxyphenoxy)phenyl]methylamino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-3-(2-methoxyethyl)urea

1-[3-cyano-4-[[4-(4-methoxyphenoxy)phenyl]methylamino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-3-(2-methoxyethyl)urea (PubChem CID 142814796) has the molecular formula C27H28N6O4 and a molecular weight of 500.56 g/mol. Its IUPAC name is 1-[3-cyano-4-[[4-(4-methoxyphenoxy)phenyl]methylamino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-3-(2-methoxyethyl)urea.

Molecular Properties

• Compound Name: 1-[3-cyano-4-[[4-(4-methoxyphenoxy)phenyl]methylamino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-3-(2-methoxyethyl)urea
• PubChem CID: 142814796
• Molecular Formula: C27H28N6O4
• Molecular Weight: 500.56 g/mol
• Exact Mass: 500.22
• IUPAC Name: 1-[3-cyano-4-[[4-(4-methoxyphenoxy)phenyl]methylamino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-3-(2-methoxyethyl)urea
• SMILES: COCCNC(=O)Nc1cn2ncc(C#N)c(NCc3ccc(Oc4ccc(OC)cc4)cc3)c2c1C
• InChI: InChI=1S/C27H28N6O4/c1-18-24(32-27(34)29-12-13-35-2)17-33-26(18)25(20(14-28)16-31-33)30-15-19-4-6-22(7-5-19)37-23-10-8-21(36-3)9-11-23/h4-11,16-17,30H,12-13,15H2,1-3H3,(H2,29,32,34)
• InChIKey: KETVANAQNUODHX-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 121.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.56
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-cyano-4-[[4-(4-methoxyphenoxy)phenyl]methylamino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-3-(2-methoxyethyl)urea?

The IUPAC name of 1-[3-cyano-4-[[4-(4-methoxyphenoxy)phenyl]methylamino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-3-(2-methoxyethyl)urea (CID 142814796) is 1-[3-cyano-4-[[4-(4-methoxyphenoxy)phenyl]methylamino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-3-(2-methoxyethyl)urea.

What is the SMILES notation for 1-[3-cyano-4-[[4-(4-methoxyphenoxy)phenyl]methylamino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-3-(2-methoxyethyl)urea?

The canonical SMILES for 1-[3-cyano-4-[[4-(4-methoxyphenoxy)phenyl]methylamino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-3-(2-methoxyethyl)urea is COCCNC(=O)Nc1cn2ncc(C#N)c(NCc3ccc(Oc4ccc(OC)cc4)cc3)c2c1C.

What is the InChIKey of 1-[3-cyano-4-[[4-(4-methoxyphenoxy)phenyl]methylamino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-3-(2-methoxyethyl)urea?

The InChIKey is KETVANAQNUODHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O4/c1-18-24(32-27(34)29-12-13-35-2)17-33-26(18)25(20(14-28)16-31-33)30-15-19-4-6-22(7-5-19)37-23-10-8-21(36-3)9-11-23/h4-11,16-17,30H,12-13,15H2,1-3H3,(H2,29,32,34).

What are the key properties of 1-[3-cyano-4-[[4-(4-methoxyphenoxy)phenyl]methylamino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-3-(2-methoxyethyl)urea?

1-[3-cyano-4-[[4-(4-methoxyphenoxy)phenyl]methylamino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-3-(2-methoxyethyl)urea has a molecular weight of 500.56 g/mol, XLogP of 4.70, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-cyano-4-[[4-(4-methoxyphenoxy)phenyl]methylamino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-3-(2-methoxyethyl)urea is sourced from PubChem (CID 142814796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).