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

C29H33N7O4 — CID 163375740

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

1-[4-[3-[N'-(2-ethyl-4-hydroxyphenyl)carbamimidoyl]-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]phenyl]-3-(2-hydroxyethyl)urea (PubChem CID 163375740) has the molecular formula C29H33N7O4 and a molecular weight of 543.63 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]phenyl]-3-(2-hydroxyethyl)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]phenyl]-3-(2-hydroxyethyl)urea
• PubChem CID: 163375740
• Molecular Formula: C29H33N7O4
• Molecular Weight: 543.63 g/mol
• Exact Mass: 543.26
• IUPAC Name: 1-[4-[3-[N'-(2-ethyl-4-hydroxyphenyl)carbamimidoyl]-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]phenyl]-3-(2-hydroxyethyl)urea
• SMILES: CCc1cc(O)ccc1/N=C(\N)c1cnn2cc(-c3ccc(NC(=O)NCCO)cc3)cc2c1N[C@H]1CCOC1
• InChI: InChI=1S/C29H33N7O4/c1-2-18-13-23(38)7-8-25(18)35-28(30)24-15-32-36-16-20(14-26(36)27(24)33-22-9-12-40-17-22)19-3-5-21(6-4-19)34-29(39)31-10-11-37/h3-8,13-16,22,33,37-38H,2,9-12,17H2,1H3,(H2,30,35)(H2,31,34,39)/t22-/m0/s1
• InChIKey: XTDWGFCNZCPBTJ-QFIPXVFZSA-N
• XLogP: 3.62
• TPSA: 158.53 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.63
LogP ≤ 5	3.62
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]phenyl]-3-(2-hydroxyethyl)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]phenyl]-3-(2-hydroxyethyl)urea (CID 163375740) is 1-[4-[3-[N'-(2-ethyl-4-hydroxyphenyl)carbamimidoyl]-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]phenyl]-3-(2-hydroxyethyl)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]phenyl]-3-(2-hydroxyethyl)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]phenyl]-3-(2-hydroxyethyl)urea is CCc1cc(O)ccc1/N=C(\N)c1cnn2cc(-c3ccc(NC(=O)NCCO)cc3)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]phenyl]-3-(2-hydroxyethyl)urea?

The InChIKey is XTDWGFCNZCPBTJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H33N7O4/c1-2-18-13-23(38)7-8-25(18)35-28(30)24-15-32-36-16-20(14-26(36)27(24)33-22-9-12-40-17-22)19-3-5-21(6-4-19)34-29(39)31-10-11-37/h3-8,13-16,22,33,37-38H,2,9-12,17H2,1H3,(H2,30,35)(H2,31,34,39)/t22-/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]phenyl]-3-(2-hydroxyethyl)urea?

1-[4-[3-[N'-(2-ethyl-4-hydroxyphenyl)carbamimidoyl]-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]phenyl]-3-(2-hydroxyethyl)urea has a molecular weight of 543.63 g/mol, XLogP of 3.62, 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]phenyl]-3-(2-hydroxyethyl)urea is sourced from PubChem (CID 163375740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).