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

C25H32ClN9O2 — CID 89007252

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

6-[[4-[[(2R)-3-amino-2-methylpropanoyl]amino]cyclohexyl]amino]-N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 89007252) has the molecular formula C25H32ClN9O2 and a molecular weight of 526.05 g/mol. Its IUPAC name is 6-[[4-[[(2R)-3-amino-2-methylpropanoyl]amino]cyclohexyl]amino]-N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[[4-[[(2R)-3-amino-2-methylpropanoyl]amino]cyclohexyl]amino]-N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)imidazo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 89007252
• Molecular Formula: C25H32ClN9O2
• Molecular Weight: 526.05 g/mol
• Exact Mass: 525.24
• IUPAC Name: 6-[[4-[[(2R)-3-amino-2-methylpropanoyl]amino]cyclohexyl]amino]-N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)imidazo[1,2-b]pyridazine-3-carboxamide
• SMILES: C[C@H](CN)C(=O)NC1CCC(Nc2cc(NC3CC3)c3ncc(C(=O)Nc4ccnc(Cl)c4)n3n2)CC1
• InChI: InChI=1S/C25H32ClN9O2/c1-14(12-27)24(36)32-17-6-4-16(5-7-17)31-22-11-19(30-15-2-3-15)23-29-13-20(35(23)34-22)25(37)33-18-8-9-28-21(26)10-18/h8-11,13-17,30H,2-7,12,27H2,1H3,(H,31,34)(H,32,36)(H,28,33,37)/t14-,16?,17?/m1/s1
• InChIKey: BVNNHXUOAMERLZ-ODIFPOPNSA-N
• XLogP: 3.04
• TPSA: 151.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.05
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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-[[(2R)-3-amino-2-methylpropanoyl]amino]cyclohexyl]amino]-N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

The IUPAC name of 6-[[4-[[(2R)-3-amino-2-methylpropanoyl]amino]cyclohexyl]amino]-N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)imidazo[1,2-b]pyridazine-3-carboxamide (CID 89007252) is 6-[[4-[[(2R)-3-amino-2-methylpropanoyl]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-[[(2R)-3-amino-2-methylpropanoyl]amino]cyclohexyl]amino]-N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

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

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

The InChIKey is BVNNHXUOAMERLZ-ODIFPOPNSA-N. The full InChI is InChI=1S/C25H32ClN9O2/c1-14(12-27)24(36)32-17-6-4-16(5-7-17)31-22-11-19(30-15-2-3-15)23-29-13-20(35(23)34-22)25(37)33-18-8-9-28-21(26)10-18/h8-11,13-17,30H,2-7,12,27H2,1H3,(H,31,34)(H,32,36)(H,28,33,37)/t14-,16?,17?/m1/s1.

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

6-[[4-[[(2R)-3-amino-2-methylpropanoyl]amino]cyclohexyl]amino]-N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 526.05 g/mol, XLogP of 3.04, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[[(2R)-3-amino-2-methylpropanoyl]amino]cyclohexyl]amino]-N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 89007252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).