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

C30H24N6O4 — CID 22473182

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

1-(1,3-benzodioxol-5-ylmethyl)-3-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]urea (PubChem CID 22473182) has the molecular formula C30H24N6O4 and a molecular weight of 532.56 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]urea.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-ylmethyl)-3-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]urea
• PubChem CID: 22473182
• Molecular Formula: C30H24N6O4
• Molecular Weight: 532.56 g/mol
• Exact Mass: 532.19
• IUPAC Name: 1-(1,3-benzodioxol-5-ylmethyl)-3-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]urea
• SMILES: Cc1c(NC(=O)NCc2ccc3c(c2)OCO3)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12
• InChI: InChI=1S/C30H24N6O4/c1-19-25(35-30(37)32-15-20-7-12-26-27(13-20)39-18-38-26)17-36-29(19)28(21(14-31)16-33-36)34-22-8-10-24(11-9-22)40-23-5-3-2-4-6-23/h2-13,16-17,34H,15,18H2,1H3,(H2,32,35,37)
• InChIKey: QBIXEHYYQOFYJP-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 121.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.56
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]urea (CID 22473182) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]urea.

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

The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]urea is Cc1c(NC(=O)NCc2ccc3c(c2)OCO3)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12.

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

The InChIKey is QBIXEHYYQOFYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N6O4/c1-19-25(35-30(37)32-15-20-7-12-26-27(13-20)39-18-38-26)17-36-29(19)28(21(14-31)16-33-36)34-22-8-10-24(11-9-22)40-23-5-3-2-4-6-23/h2-13,16-17,34H,15,18H2,1H3,(H2,32,35,37).

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

1-(1,3-benzodioxol-5-ylmethyl)-3-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]urea has a molecular weight of 532.56 g/mol, XLogP of 6.10, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]urea is sourced from PubChem (CID 22473182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).