1-[4-[3-[N'-(2-ethyl-4-hydroxyphenyl)carbamimidoyl]-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]-3-methylphenyl]-3-(2-hydroxy-2-methylpropyl)urea

C32H39N7O4 — CID 163375507

About 1-[4-[3-[N'-(2-ethyl-4-hydroxyphenyl)carbamimidoyl]-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]-3-methylphenyl]-3-(2-hydroxy-2-methylpropyl)urea

1-[4-[3-[N'-(2-ethyl-4-hydroxyphenyl)carbamimidoyl]-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]-3-methylphenyl]-3-(2-hydroxy-2-methylpropyl)urea (PubChem CID 163375507) has the molecular formula C32H39N7O4 and a molecular weight of 585.71 g/mol. Its IUPAC name is 1-[4-[3-[N'-(2-ethyl-4-hydroxyphenyl)carbamimidoyl]-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]-3-methylphenyl]-3-(2-hydroxy-2-methylpropyl)urea.

Molecular Properties

• Compound Name: 1-[4-[3-[N'-(2-ethyl-4-hydroxyphenyl)carbamimidoyl]-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]-3-methylphenyl]-3-(2-hydroxy-2-methylpropyl)urea
• PubChem CID: 163375507
• Molecular Formula: C32H39N7O4
• Molecular Weight: 585.71 g/mol
• Exact Mass: 585.31
• IUPAC Name: 1-[4-[3-[N'-(2-ethyl-4-hydroxyphenyl)carbamimidoyl]-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]-3-methylphenyl]-3-(2-hydroxy-2-methylpropyl)urea
• SMILES: CCc1cc(O)ccc1/N=C(\N)c1cnn2cc(-c3ccc(NC(=O)NCC(C)(C)O)cc3C)cc2c1N[C@H]1CCOC1
• InChI: InChI=1S/C32H39N7O4/c1-5-20-13-24(40)7-9-27(20)38-30(33)26-15-35-39-16-21(14-28(39)29(26)36-23-10-11-43-17-23)25-8-6-22(12-19(25)2)37-31(41)34-18-32(3,4)42/h6-9,12-16,23,36,40,42H,5,10-11,17-18H2,1-4H3,(H2,33,38)(H2,34,37,41)/t23-/m0/s1
• InChIKey: KNNJSOLDGSLRBL-QHCPKHFHSA-N
• XLogP: 4.71
• TPSA: 158.53 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.71
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[N'-(2-ethyl-4-hydroxyphenyl)carbamimidoyl]-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]-3-methylphenyl]-3-(2-hydroxy-2-methylpropyl)urea?

The IUPAC name of 1-[4-[3-[N'-(2-ethyl-4-hydroxyphenyl)carbamimidoyl]-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]-3-methylphenyl]-3-(2-hydroxy-2-methylpropyl)urea (CID 163375507) is 1-[4-[3-[N'-(2-ethyl-4-hydroxyphenyl)carbamimidoyl]-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]-3-methylphenyl]-3-(2-hydroxy-2-methylpropyl)urea.

What is the SMILES notation for 1-[4-[3-[N'-(2-ethyl-4-hydroxyphenyl)carbamimidoyl]-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]-3-methylphenyl]-3-(2-hydroxy-2-methylpropyl)urea?

The canonical SMILES for 1-[4-[3-[N'-(2-ethyl-4-hydroxyphenyl)carbamimidoyl]-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]-3-methylphenyl]-3-(2-hydroxy-2-methylpropyl)urea is CCc1cc(O)ccc1/N=C(\N)c1cnn2cc(-c3ccc(NC(=O)NCC(C)(C)O)cc3C)cc2c1N[C@H]1CCOC1.

What is the InChIKey of 1-[4-[3-[N'-(2-ethyl-4-hydroxyphenyl)carbamimidoyl]-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]-3-methylphenyl]-3-(2-hydroxy-2-methylpropyl)urea?

The InChIKey is KNNJSOLDGSLRBL-QHCPKHFHSA-N. The full InChI is InChI=1S/C32H39N7O4/c1-5-20-13-24(40)7-9-27(20)38-30(33)26-15-35-39-16-21(14-28(39)29(26)36-23-10-11-43-17-23)25-8-6-22(12-19(25)2)37-31(41)34-18-32(3,4)42/h6-9,12-16,23,36,40,42H,5,10-11,17-18H2,1-4H3,(H2,33,38)(H2,34,37,41)/t23-/m0/s1.

What are the key properties of 1-[4-[3-[N'-(2-ethyl-4-hydroxyphenyl)carbamimidoyl]-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]-3-methylphenyl]-3-(2-hydroxy-2-methylpropyl)urea?

1-[4-[3-[N'-(2-ethyl-4-hydroxyphenyl)carbamimidoyl]-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]-3-methylphenyl]-3-(2-hydroxy-2-methylpropyl)urea has a molecular weight of 585.71 g/mol, XLogP of 4.71, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[N'-(2-ethyl-4-hydroxyphenyl)carbamimidoyl]-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]-3-methylphenyl]-3-(2-hydroxy-2-methylpropyl)urea is sourced from PubChem (CID 163375507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).