N-(2-chloro-4-pyridinyl)-6-[[4-(3-cyano-2-oxopropyl)cyclohexyl]amino]-8-[(5-methyl-1,2-oxazol-3-yl)amino]imidazo[1,2-b]pyridazine-3-carboxamide

C26H26ClN9O3 — CID 59624601

About N-(2-chloro-4-pyridinyl)-6-[[4-(3-cyano-2-oxopropyl)cyclohexyl]amino]-8-[(5-methyl-1,2-oxazol-3-yl)amino]imidazo[1,2-b]pyridazine-3-carboxamide

N-(2-chloro-4-pyridinyl)-6-[[4-(3-cyano-2-oxopropyl)cyclohexyl]amino]-8-[(5-methyl-1,2-oxazol-3-yl)amino]imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 59624601) has the molecular formula C26H26ClN9O3 and a molecular weight of 548.01 g/mol. Its IUPAC name is N-(2-chloro-4-pyridinyl)-6-[[4-(3-cyano-2-oxopropyl)cyclohexyl]amino]-8-[(5-methyl-1,2-oxazol-3-yl)amino]imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-(2-chloro-4-pyridinyl)-6-[[4-(3-cyano-2-oxopropyl)cyclohexyl]amino]-8-[(5-methyl-1,2-oxazol-3-yl)amino]imidazo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 59624601
• Molecular Formula: C26H26ClN9O3
• Molecular Weight: 548.01 g/mol
• Exact Mass: 547.18
• IUPAC Name: N-(2-chloro-4-pyridinyl)-6-[[4-(3-cyano-2-oxopropyl)cyclohexyl]amino]-8-[(5-methyl-1,2-oxazol-3-yl)amino]imidazo[1,2-b]pyridazine-3-carboxamide
• SMILES: Cc1cc(Nc2cc(NC3CCC(CC(=O)CC#N)CC3)nn3c(C(=O)Nc4ccnc(Cl)c4)cnc23)no1
• InChI: InChI=1S/C26H26ClN9O3/c1-15-10-24(35-39-15)33-20-13-23(31-17-4-2-16(3-5-17)11-19(37)6-8-28)34-36-21(14-30-25(20)36)26(38)32-18-7-9-29-22(27)12-18/h7,9-10,12-14,16-17H,2-6,11H2,1H3,(H,31,34)(H,33,35)(H,29,32,38)
• InChIKey: GSDUAOPTUHTEGT-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 163.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.01
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-pyridinyl)-6-[[4-(3-cyano-2-oxopropyl)cyclohexyl]amino]-8-[(5-methyl-1,2-oxazol-3-yl)amino]imidazo[1,2-b]pyridazine-3-carboxamide?

The IUPAC name of N-(2-chloro-4-pyridinyl)-6-[[4-(3-cyano-2-oxopropyl)cyclohexyl]amino]-8-[(5-methyl-1,2-oxazol-3-yl)amino]imidazo[1,2-b]pyridazine-3-carboxamide (CID 59624601) is N-(2-chloro-4-pyridinyl)-6-[[4-(3-cyano-2-oxopropyl)cyclohexyl]amino]-8-[(5-methyl-1,2-oxazol-3-yl)amino]imidazo[1,2-b]pyridazine-3-carboxamide.

What is the SMILES notation for N-(2-chloro-4-pyridinyl)-6-[[4-(3-cyano-2-oxopropyl)cyclohexyl]amino]-8-[(5-methyl-1,2-oxazol-3-yl)amino]imidazo[1,2-b]pyridazine-3-carboxamide?

The canonical SMILES for N-(2-chloro-4-pyridinyl)-6-[[4-(3-cyano-2-oxopropyl)cyclohexyl]amino]-8-[(5-methyl-1,2-oxazol-3-yl)amino]imidazo[1,2-b]pyridazine-3-carboxamide is Cc1cc(Nc2cc(NC3CCC(CC(=O)CC#N)CC3)nn3c(C(=O)Nc4ccnc(Cl)c4)cnc23)no1.

What is the InChIKey of N-(2-chloro-4-pyridinyl)-6-[[4-(3-cyano-2-oxopropyl)cyclohexyl]amino]-8-[(5-methyl-1,2-oxazol-3-yl)amino]imidazo[1,2-b]pyridazine-3-carboxamide?

The InChIKey is GSDUAOPTUHTEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN9O3/c1-15-10-24(35-39-15)33-20-13-23(31-17-4-2-16(3-5-17)11-19(37)6-8-28)34-36-21(14-30-25(20)36)26(38)32-18-7-9-29-22(27)12-18/h7,9-10,12-14,16-17H,2-6,11H2,1H3,(H,31,34)(H,33,35)(H,29,32,38).

What are the key properties of N-(2-chloro-4-pyridinyl)-6-[[4-(3-cyano-2-oxopropyl)cyclohexyl]amino]-8-[(5-methyl-1,2-oxazol-3-yl)amino]imidazo[1,2-b]pyridazine-3-carboxamide?

N-(2-chloro-4-pyridinyl)-6-[[4-(3-cyano-2-oxopropyl)cyclohexyl]amino]-8-[(5-methyl-1,2-oxazol-3-yl)amino]imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 548.01 g/mol, XLogP of 4.91, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-4-pyridinyl)-6-[[4-(3-cyano-2-oxopropyl)cyclohexyl]amino]-8-[(5-methyl-1,2-oxazol-3-yl)amino]imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 59624601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).