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-methoxyethyl)urea

C31H37N7O4 — CID 163375876

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-methoxyethyl)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-methoxyethyl)urea (PubChem CID 163375876) has the molecular formula C31H37N7O4 and a molecular weight of 571.68 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-methoxyethyl)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-methoxyethyl)urea
• PubChem CID: 163375876
• Molecular Formula: C31H37N7O4
• Molecular Weight: 571.68 g/mol
• Exact Mass: 571.29
• 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-methoxyethyl)urea
• SMILES: CCc1cc(O)ccc1/N=C(\N)c1cnn2cc(-c3ccc(NC(=O)NCCOC)cc3C)cc2c1N[C@H]1CCOC1
• InChI: InChI=1S/C31H37N7O4/c1-4-20-14-24(39)6-8-27(20)37-30(32)26-16-34-38-17-21(15-28(38)29(26)35-23-9-11-42-18-23)25-7-5-22(13-19(25)2)36-31(40)33-10-12-41-3/h5-8,13-17,23,35,39H,4,9-12,18H2,1-3H3,(H2,32,37)(H2,33,36,40)/t23-/m0/s1
• InChIKey: HCCRNXMCUXYRLM-QHCPKHFHSA-N
• XLogP: 4.58
• TPSA: 147.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.68
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-methoxyethyl)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-methoxyethyl)urea (CID 163375876) 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-methoxyethyl)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-methoxyethyl)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-methoxyethyl)urea is CCc1cc(O)ccc1/N=C(\N)c1cnn2cc(-c3ccc(NC(=O)NCCOC)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-methoxyethyl)urea?

The InChIKey is HCCRNXMCUXYRLM-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H37N7O4/c1-4-20-14-24(39)6-8-27(20)37-30(32)26-16-34-38-17-21(15-28(38)29(26)35-23-9-11-42-18-23)25-7-5-22(13-19(25)2)36-31(40)33-10-12-41-3/h5-8,13-17,23,35,39H,4,9-12,18H2,1-3H3,(H2,32,37)(H2,33,36,40)/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-methoxyethyl)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-methoxyethyl)urea has a molecular weight of 571.68 g/mol, XLogP of 4.58, 10 rotatable bonds, 5 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-methoxyethyl)urea is sourced from PubChem (CID 163375876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).