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

C32H27N7O2 — CID 20791424

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

1-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]-3-[2-(1H-indol-3-yl)ethyl]urea (PubChem CID 20791424) has the molecular formula C32H27N7O2 and a molecular weight of 541.62 g/mol. Its IUPAC name is 1-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]-3-[2-(1H-indol-3-yl)ethyl]urea.

Molecular Properties

• Compound Name: 1-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]-3-[2-(1H-indol-3-yl)ethyl]urea
• PubChem CID: 20791424
• Molecular Formula: C32H27N7O2
• Molecular Weight: 541.62 g/mol
• Exact Mass: 541.22
• IUPAC Name: 1-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]-3-[2-(1H-indol-3-yl)ethyl]urea
• SMILES: Cc1c(NC(=O)NCCc2c[nH]c3ccccc23)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12
• InChI: InChI=1S/C32H27N7O2/c1-21-29(38-32(40)34-16-15-22-18-35-28-10-6-5-9-27(22)28)20-39-31(21)30(23(17-33)19-36-39)37-24-11-13-26(14-12-24)41-25-7-3-2-4-8-25/h2-14,18-20,35,37H,15-16H2,1H3,(H2,34,38,40)
• InChIKey: DIYPMEDMWUGYQB-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 119.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.62
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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-(1H-indol-3-yl)ethyl]urea?

The IUPAC name of 1-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]-3-[2-(1H-indol-3-yl)ethyl]urea (CID 20791424) is 1-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]-3-[2-(1H-indol-3-yl)ethyl]urea.

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

The canonical SMILES for 1-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]-3-[2-(1H-indol-3-yl)ethyl]urea is Cc1c(NC(=O)NCCc2c[nH]c3ccccc23)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-(1H-indol-3-yl)ethyl]urea?

The InChIKey is DIYPMEDMWUGYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N7O2/c1-21-29(38-32(40)34-16-15-22-18-35-28-10-6-5-9-27(22)28)20-39-31(21)30(23(17-33)19-36-39)37-24-11-13-26(14-12-24)41-25-7-3-2-4-8-25/h2-14,18-20,35,37H,15-16H2,1H3,(H2,34,38,40).

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

1-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]-3-[2-(1H-indol-3-yl)ethyl]urea has a molecular weight of 541.62 g/mol, XLogP of 6.90, 8 rotatable bonds, 4 hydrogen bond donors, and 6 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-(1H-indol-3-yl)ethyl]urea is sourced from PubChem (CID 20791424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).