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

C29H33ClN10O2 — CID 89007289

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

6-[[4-[[(2R)-2-amino-3-pyridin-3-ylpropanoyl]amino]cyclohexyl]amino]-N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 89007289) has the molecular formula C29H33ClN10O2 and a molecular weight of 589.10 g/mol. Its IUPAC name is 6-[[4-[[(2R)-2-amino-3-pyridin-3-ylpropanoyl]amino]cyclohexyl]amino]-N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[[4-[[(2R)-2-amino-3-pyridin-3-ylpropanoyl]amino]cyclohexyl]amino]-N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)imidazo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 89007289
• Molecular Formula: C29H33ClN10O2
• Molecular Weight: 589.10 g/mol
• Exact Mass: 588.25
• IUPAC Name: 6-[[4-[[(2R)-2-amino-3-pyridin-3-ylpropanoyl]amino]cyclohexyl]amino]-N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)imidazo[1,2-b]pyridazine-3-carboxamide
• SMILES: N[C@H](Cc1cccnc1)C(=O)NC1CCC(Nc2cc(NC3CC3)c3ncc(C(=O)Nc4ccnc(Cl)c4)n3n2)CC1
• InChI: InChI=1S/C29H33ClN10O2/c30-25-13-21(9-11-33-25)38-29(42)24-16-34-27-23(35-18-3-4-18)14-26(39-40(24)27)36-19-5-7-20(8-6-19)37-28(41)22(31)12-17-2-1-10-32-15-17/h1-2,9-11,13-16,18-20,22,35H,3-8,12,31H2,(H,36,39)(H,37,41)(H,33,38,42)/t19?,20?,22-/m1/s1
• InChIKey: DPXBCRMGMDIYTO-QETWGEEDSA-N
• XLogP: 3.41
• TPSA: 164.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.10
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of 6-[[4-[[(2R)-2-amino-3-pyridin-3-ylpropanoyl]amino]cyclohexyl]amino]-N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)imidazo[1,2-b]pyridazine-3-carboxamide (CID 89007289) is 6-[[4-[[(2R)-2-amino-3-pyridin-3-ylpropanoyl]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)-2-amino-3-pyridin-3-ylpropanoyl]amino]cyclohexyl]amino]-N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

The canonical SMILES for 6-[[4-[[(2R)-2-amino-3-pyridin-3-ylpropanoyl]amino]cyclohexyl]amino]-N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)imidazo[1,2-b]pyridazine-3-carboxamide is N[C@H](Cc1cccnc1)C(=O)NC1CCC(Nc2cc(NC3CC3)c3ncc(C(=O)Nc4ccnc(Cl)c4)n3n2)CC1.

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

The InChIKey is DPXBCRMGMDIYTO-QETWGEEDSA-N. The full InChI is InChI=1S/C29H33ClN10O2/c30-25-13-21(9-11-33-25)38-29(42)24-16-34-27-23(35-18-3-4-18)14-26(39-40(24)27)36-19-5-7-20(8-6-19)37-28(41)22(31)12-17-2-1-10-32-15-17/h1-2,9-11,13-16,18-20,22,35H,3-8,12,31H2,(H,36,39)(H,37,41)(H,33,38,42)/t19?,20?,22-/m1/s1.

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

6-[[4-[[(2R)-2-amino-3-pyridin-3-ylpropanoyl]amino]cyclohexyl]amino]-N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 589.10 g/mol, XLogP of 3.41, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[[(2R)-2-amino-3-pyridin-3-ylpropanoyl]amino]cyclohexyl]amino]-N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 89007289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).