6-[[4-[[(2S)-2-amino-4-methylsulfonylbutanoyl]amino]cyclohexyl]amino]-N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)imidazo[1,2-b]pyridazine-3-carboxamide

C26H34ClN9O4S — CID 87573649

About 6-[[4-[[(2S)-2-amino-4-methylsulfonylbutanoyl]amino]cyclohexyl]amino]-N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)imidazo[1,2-b]pyridazine-3-carboxamide

6-[[4-[[(2S)-2-amino-4-methylsulfonylbutanoyl]amino]cyclohexyl]amino]-N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 87573649) has the molecular formula C26H34ClN9O4S and a molecular weight of 604.14 g/mol. Its IUPAC name is 6-[[4-[[(2S)-2-amino-4-methylsulfonylbutanoyl]amino]cyclohexyl]amino]-N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[[4-[[(2S)-2-amino-4-methylsulfonylbutanoyl]amino]cyclohexyl]amino]-N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)imidazo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 87573649
• Molecular Formula: C26H34ClN9O4S
• Molecular Weight: 604.14 g/mol
• Exact Mass: 603.21
• IUPAC Name: 6-[[4-[[(2S)-2-amino-4-methylsulfonylbutanoyl]amino]cyclohexyl]amino]-N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)imidazo[1,2-b]pyridazine-3-carboxamide
• SMILES: CS(=O)(=O)CC[C@H](N)C(=O)NC1CCC(Nc2cc(NC3CC3)c3ncc(C(=O)Nc4ccnc(Cl)c4)n3n2)CC1
• InChI: InChI=1S/C26H34ClN9O4S/c1-41(39,40)11-9-19(28)25(37)33-17-6-4-16(5-7-17)32-23-13-20(31-15-2-3-15)24-30-14-21(36(24)35-23)26(38)34-18-8-10-29-22(27)12-18/h8,10,12-17,19,31H,2-7,9,11,28H2,1H3,(H,32,35)(H,33,37)(H,29,34,38)/t16?,17?,19-/m0/s1
• InChIKey: AILOZMVYYMSTDT-TVPLGVNVSA-N
• XLogP: 2.21
• TPSA: 185.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.14
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	5
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 6-[[4-[[(2S)-2-amino-4-methylsulfonylbutanoyl]amino]cyclohexyl]amino]-N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

The IUPAC name of 6-[[4-[[(2S)-2-amino-4-methylsulfonylbutanoyl]amino]cyclohexyl]amino]-N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)imidazo[1,2-b]pyridazine-3-carboxamide (CID 87573649) is 6-[[4-[[(2S)-2-amino-4-methylsulfonylbutanoyl]amino]cyclohexyl]amino]-N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)imidazo[1,2-b]pyridazine-3-carboxamide.

What is the SMILES notation for 6-[[4-[[(2S)-2-amino-4-methylsulfonylbutanoyl]amino]cyclohexyl]amino]-N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

The canonical SMILES for 6-[[4-[[(2S)-2-amino-4-methylsulfonylbutanoyl]amino]cyclohexyl]amino]-N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)imidazo[1,2-b]pyridazine-3-carboxamide is CS(=O)(=O)CC[C@H](N)C(=O)NC1CCC(Nc2cc(NC3CC3)c3ncc(C(=O)Nc4ccnc(Cl)c4)n3n2)CC1.

What is the InChIKey of 6-[[4-[[(2S)-2-amino-4-methylsulfonylbutanoyl]amino]cyclohexyl]amino]-N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

The InChIKey is AILOZMVYYMSTDT-TVPLGVNVSA-N. The full InChI is InChI=1S/C26H34ClN9O4S/c1-41(39,40)11-9-19(28)25(37)33-17-6-4-16(5-7-17)32-23-13-20(31-15-2-3-15)24-30-14-21(36(24)35-23)26(38)34-18-8-10-29-22(27)12-18/h8,10,12-17,19,31H,2-7,9,11,28H2,1H3,(H,32,35)(H,33,37)(H,29,34,38)/t16?,17?,19-/m0/s1.

What are the key properties of 6-[[4-[[(2S)-2-amino-4-methylsulfonylbutanoyl]amino]cyclohexyl]amino]-N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

6-[[4-[[(2S)-2-amino-4-methylsulfonylbutanoyl]amino]cyclohexyl]amino]-N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 604.14 g/mol, XLogP of 2.21, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[[(2S)-2-amino-4-methylsulfonylbutanoyl]amino]cyclohexyl]amino]-N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 87573649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).