1-(2-cyanoethyl)-3-[5-[3-[N'-(2-ethyl-4-hydroxyphenyl)carbamimidoyl]-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]-4-methyl-2-pyridinyl]urea

C30H33N9O3 — CID 163375893

About 1-(2-cyanoethyl)-3-[5-[3-[N'-(2-ethyl-4-hydroxyphenyl)carbamimidoyl]-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]-4-methyl-2-pyridinyl]urea

1-(2-cyanoethyl)-3-[5-[3-[N'-(2-ethyl-4-hydroxyphenyl)carbamimidoyl]-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]-4-methyl-2-pyridinyl]urea (PubChem CID 163375893) has the molecular formula C30H33N9O3 and a molecular weight of 567.65 g/mol. Its IUPAC name is 1-(2-cyanoethyl)-3-[5-[3-[N'-(2-ethyl-4-hydroxyphenyl)carbamimidoyl]-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]-4-methyl-2-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-(2-cyanoethyl)-3-[5-[3-[N'-(2-ethyl-4-hydroxyphenyl)carbamimidoyl]-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]-4-methyl-2-pyridinyl]urea
• PubChem CID: 163375893
• Molecular Formula: C30H33N9O3
• Molecular Weight: 567.65 g/mol
• Exact Mass: 567.27
• IUPAC Name: 1-(2-cyanoethyl)-3-[5-[3-[N'-(2-ethyl-4-hydroxyphenyl)carbamimidoyl]-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]-4-methyl-2-pyridinyl]urea
• SMILES: CCc1cc(O)ccc1/N=C(\N)c1cnn2cc(-c3cnc(NC(=O)NCCC#N)cc3C)cc2c1N[C@H]1CCOC1
• InChI: InChI=1S/C30H33N9O3/c1-3-19-12-22(40)5-6-25(19)37-29(32)24-15-35-39-16-20(13-26(39)28(24)36-21-7-10-42-17-21)23-14-34-27(11-18(23)2)38-30(41)33-9-4-8-31/h5-6,11-16,21,36,40H,3-4,7,9-10,17H2,1-2H3,(H2,32,37)(H2,33,34,38,41)/t21-/m0/s1
• InChIKey: FXQPXDCGZKHKRN-NRFANRHFSA-N
• XLogP: 4.25
• TPSA: 174.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.65
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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-(2-cyanoethyl)-3-[5-[3-[N'-(2-ethyl-4-hydroxyphenyl)carbamimidoyl]-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]-4-methyl-2-pyridinyl]urea?

The IUPAC name of 1-(2-cyanoethyl)-3-[5-[3-[N'-(2-ethyl-4-hydroxyphenyl)carbamimidoyl]-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]-4-methyl-2-pyridinyl]urea (CID 163375893) is 1-(2-cyanoethyl)-3-[5-[3-[N'-(2-ethyl-4-hydroxyphenyl)carbamimidoyl]-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]-4-methyl-2-pyridinyl]urea.

What is the SMILES notation for 1-(2-cyanoethyl)-3-[5-[3-[N'-(2-ethyl-4-hydroxyphenyl)carbamimidoyl]-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]-4-methyl-2-pyridinyl]urea?

The canonical SMILES for 1-(2-cyanoethyl)-3-[5-[3-[N'-(2-ethyl-4-hydroxyphenyl)carbamimidoyl]-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]-4-methyl-2-pyridinyl]urea is CCc1cc(O)ccc1/N=C(\N)c1cnn2cc(-c3cnc(NC(=O)NCCC#N)cc3C)cc2c1N[C@H]1CCOC1.

What is the InChIKey of 1-(2-cyanoethyl)-3-[5-[3-[N'-(2-ethyl-4-hydroxyphenyl)carbamimidoyl]-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]-4-methyl-2-pyridinyl]urea?

The InChIKey is FXQPXDCGZKHKRN-NRFANRHFSA-N. The full InChI is InChI=1S/C30H33N9O3/c1-3-19-12-22(40)5-6-25(19)37-29(32)24-15-35-39-16-20(13-26(39)28(24)36-21-7-10-42-17-21)23-14-34-27(11-18(23)2)38-30(41)33-9-4-8-31/h5-6,11-16,21,36,40H,3-4,7,9-10,17H2,1-2H3,(H2,32,37)(H2,33,34,38,41)/t21-/m0/s1.

What are the key properties of 1-(2-cyanoethyl)-3-[5-[3-[N'-(2-ethyl-4-hydroxyphenyl)carbamimidoyl]-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]-4-methyl-2-pyridinyl]urea?

1-(2-cyanoethyl)-3-[5-[3-[N'-(2-ethyl-4-hydroxyphenyl)carbamimidoyl]-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]-4-methyl-2-pyridinyl]urea has a molecular weight of 567.65 g/mol, XLogP of 4.25, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-cyanoethyl)-3-[5-[3-[N'-(2-ethyl-4-hydroxyphenyl)carbamimidoyl]-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]-4-methyl-2-pyridinyl]urea is sourced from PubChem (CID 163375893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).