1-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]-3-[2-(dimethylamino)propyl]urea

C27H29N7O2 — CID 20791438

About 1-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]-3-[2-(dimethylamino)propyl]urea

1-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]-3-[2-(dimethylamino)propyl]urea (PubChem CID 20791438) has the molecular formula C27H29N7O2 and a molecular weight of 483.58 g/mol. Its IUPAC name is 1-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]-3-[2-(dimethylamino)propyl]urea.

Molecular Properties

• Compound Name: 1-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]-3-[2-(dimethylamino)propyl]urea
• PubChem CID: 20791438
• Molecular Formula: C27H29N7O2
• Molecular Weight: 483.58 g/mol
• Exact Mass: 483.24
• IUPAC Name: 1-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]-3-[2-(dimethylamino)propyl]urea
• SMILES: Cc1c(NC(=O)NCC(C)N(C)C)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12
• InChI: InChI=1S/C27H29N7O2/c1-18(33(3)4)15-29-27(35)32-24-17-34-26(19(24)2)25(20(14-28)16-30-34)31-21-10-12-23(13-11-21)36-22-8-6-5-7-9-22/h5-13,16-18,31H,15H2,1-4H3,(H2,29,32,35)
• InChIKey: UDRSOMHTFKIRNA-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 106.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.58
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]-3-[2-(dimethylamino)propyl]urea?

The IUPAC name of 1-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]-3-[2-(dimethylamino)propyl]urea (CID 20791438) is 1-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]-3-[2-(dimethylamino)propyl]urea.

What is the SMILES notation for 1-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]-3-[2-(dimethylamino)propyl]urea?

The canonical SMILES for 1-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]-3-[2-(dimethylamino)propyl]urea is Cc1c(NC(=O)NCC(C)N(C)C)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12.

What is the InChIKey of 1-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]-3-[2-(dimethylamino)propyl]urea?

The InChIKey is UDRSOMHTFKIRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O2/c1-18(33(3)4)15-29-27(35)32-24-17-34-26(19(24)2)25(20(14-28)16-30-34)31-21-10-12-23(13-11-21)36-22-8-6-5-7-9-22/h5-13,16-18,31H,15H2,1-4H3,(H2,29,32,35).

What are the key properties of 1-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]-3-[2-(dimethylamino)propyl]urea?

1-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]-3-[2-(dimethylamino)propyl]urea has a molecular weight of 483.58 g/mol, XLogP of 5.12, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]-3-[2-(dimethylamino)propyl]urea is sourced from PubChem (CID 20791438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).