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

C24H27ClN8O — CID 143846673

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

N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-(prop-1-ynylamino)cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 143846673) has the molecular formula C24H27ClN8O and a molecular weight of 478.99 g/mol. Its IUPAC name is N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-(prop-1-ynylamino)cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-(prop-1-ynylamino)cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 143846673
• Molecular Formula: C24H27ClN8O
• Molecular Weight: 478.99 g/mol
• Exact Mass: 478.20
• IUPAC Name: N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-(prop-1-ynylamino)cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide
• SMILES: CC#CNC1CCC(Nc2cc(NC3CC3)c3ncc(C(=O)Nc4ccnc(Cl)c4)n3n2)CC1
• InChI: InChI=1S/C24H27ClN8O/c1-2-10-26-15-3-5-17(6-4-15)30-22-13-19(29-16-7-8-16)23-28-14-20(33(23)32-22)24(34)31-18-9-11-27-21(25)12-18/h9,11-17,26,29H,3-8H2,1H3,(H,30,32)(H,27,31,34)
• InChIKey: KYHXUSHLASMSJK-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 108.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.99
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-(prop-1-ynylamino)cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide (CID 143846673) is N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-(prop-1-ynylamino)cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide.

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

The canonical SMILES for N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-(prop-1-ynylamino)cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide is CC#CNC1CCC(Nc2cc(NC3CC3)c3ncc(C(=O)Nc4ccnc(Cl)c4)n3n2)CC1.

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

The InChIKey is KYHXUSHLASMSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN8O/c1-2-10-26-15-3-5-17(6-4-15)30-22-13-19(29-16-7-8-16)23-28-14-20(33(23)32-22)24(34)31-18-9-11-27-21(25)12-18/h9,11-17,26,29H,3-8H2,1H3,(H,30,32)(H,27,31,34).

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

N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-(prop-1-ynylamino)cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 478.99 g/mol, XLogP of 3.90, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-(prop-1-ynylamino)cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 143846673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).