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

C25H32FN9O3 — CID 68780196

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

6-[[4-[[(2R,3S)-2-amino-3-hydroxybutanoyl]amino]cyclohexyl]amino]-8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 68780196) has the molecular formula C25H32FN9O3 and a molecular weight of 525.59 g/mol. Its IUPAC name is 6-[[4-[[(2R,3S)-2-amino-3-hydroxybutanoyl]amino]cyclohexyl]amino]-8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[[4-[[(2R,3S)-2-amino-3-hydroxybutanoyl]amino]cyclohexyl]amino]-8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 68780196
• Molecular Formula: C25H32FN9O3
• Molecular Weight: 525.59 g/mol
• Exact Mass: 525.26
• IUPAC Name: 6-[[4-[[(2R,3S)-2-amino-3-hydroxybutanoyl]amino]cyclohexyl]amino]-8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide
• SMILES: C[C@H](O)[C@@H](N)C(=O)NC1CCC(Nc2cc(NC3CC3)c3ncc(C(=O)Nc4ccncc4F)n3n2)CC1
• InChI: InChI=1S/C25H32FN9O3/c1-13(36)22(27)25(38)32-16-6-4-15(5-7-16)31-21-10-19(30-14-2-3-14)23-29-12-20(35(23)34-21)24(37)33-18-8-9-28-11-17(18)26/h8-16,22,30,36H,2-7,27H2,1H3,(H,31,34)(H,32,38)(H,28,33,37)/t13-,15?,16?,22+/m0/s1
• InChIKey: RIKRMEDFDFJYDJ-BQVXAMJUSA-N
• XLogP: 1.64
• TPSA: 171.59 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.59
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[[(2R,3S)-2-amino-3-hydroxybutanoyl]amino]cyclohexyl]amino]-8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide?

The IUPAC name of 6-[[4-[[(2R,3S)-2-amino-3-hydroxybutanoyl]amino]cyclohexyl]amino]-8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide (CID 68780196) is 6-[[4-[[(2R,3S)-2-amino-3-hydroxybutanoyl]amino]cyclohexyl]amino]-8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide.

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

The canonical SMILES for 6-[[4-[[(2R,3S)-2-amino-3-hydroxybutanoyl]amino]cyclohexyl]amino]-8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide is C[C@H](O)[C@@H](N)C(=O)NC1CCC(Nc2cc(NC3CC3)c3ncc(C(=O)Nc4ccncc4F)n3n2)CC1.

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

The InChIKey is RIKRMEDFDFJYDJ-BQVXAMJUSA-N. The full InChI is InChI=1S/C25H32FN9O3/c1-13(36)22(27)25(38)32-16-6-4-15(5-7-16)31-21-10-19(30-14-2-3-14)23-29-12-20(35(23)34-21)24(37)33-18-8-9-28-11-17(18)26/h8-16,22,30,36H,2-7,27H2,1H3,(H,31,34)(H,32,38)(H,28,33,37)/t13-,15?,16?,22+/m0/s1.

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

6-[[4-[[(2R,3S)-2-amino-3-hydroxybutanoyl]amino]cyclohexyl]amino]-8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 525.59 g/mol, XLogP of 1.64, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[[(2R,3S)-2-amino-3-hydroxybutanoyl]amino]cyclohexyl]amino]-8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 68780196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).