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

C29H30N6O3 — CID 20791441

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

1-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]-3-[(2-hydroxycyclohexyl)methyl]urea (PubChem CID 20791441) has the molecular formula C29H30N6O3 and a molecular weight of 510.60 g/mol. Its IUPAC name is 1-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]-3-[(2-hydroxycyclohexyl)methyl]urea.

Molecular Properties

• Compound Name: 1-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]-3-[(2-hydroxycyclohexyl)methyl]urea
• PubChem CID: 20791441
• Molecular Formula: C29H30N6O3
• Molecular Weight: 510.60 g/mol
• Exact Mass: 510.24
• IUPAC Name: 1-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]-3-[(2-hydroxycyclohexyl)methyl]urea
• SMILES: Cc1c(NC(=O)NCC2CCCCC2O)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12
• InChI: InChI=1S/C29H30N6O3/c1-19-25(34-29(37)31-16-20-7-5-6-10-26(20)36)18-35-28(19)27(21(15-30)17-32-35)33-22-11-13-24(14-12-22)38-23-8-3-2-4-9-23/h2-4,8-9,11-14,17-18,20,26,33,36H,5-7,10,16H2,1H3,(H2,31,34,37)
• InChIKey: VCSHGEYNKGFRJN-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 123.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.60
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	4
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-hydroxycyclohexyl)methyl]urea?

The IUPAC name of 1-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]-3-[(2-hydroxycyclohexyl)methyl]urea (CID 20791441) is 1-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]-3-[(2-hydroxycyclohexyl)methyl]urea.

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

The canonical SMILES for 1-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]-3-[(2-hydroxycyclohexyl)methyl]urea is Cc1c(NC(=O)NCC2CCCCC2O)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-hydroxycyclohexyl)methyl]urea?

The InChIKey is VCSHGEYNKGFRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O3/c1-19-25(34-29(37)31-16-20-7-5-6-10-26(20)36)18-35-28(19)27(21(15-30)17-32-35)33-22-11-13-24(14-12-22)38-23-8-3-2-4-9-23/h2-4,8-9,11-14,17-18,20,26,33,36H,5-7,10,16H2,1H3,(H2,31,34,37).

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

1-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]-3-[(2-hydroxycyclohexyl)methyl]urea has a molecular weight of 510.60 g/mol, XLogP of 5.72, 7 rotatable bonds, 4 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-hydroxycyclohexyl)methyl]urea is sourced from PubChem (CID 20791441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).