6-[(4-aminocyclohexyl)amino]-N-(2-chloro-4-pyridinyl)-8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide

C29H33ClN8O2 — CID 59624752

About 6-[(4-aminocyclohexyl)amino]-N-(2-chloro-4-pyridinyl)-8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide

6-[(4-aminocyclohexyl)amino]-N-(2-chloro-4-pyridinyl)-8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 59624752) has the molecular formula C29H33ClN8O2 and a molecular weight of 561.09 g/mol. Its IUPAC name is 6-[(4-aminocyclohexyl)amino]-N-(2-chloro-4-pyridinyl)-8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[(4-aminocyclohexyl)amino]-N-(2-chloro-4-pyridinyl)-8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 59624752
• Molecular Formula: C29H33ClN8O2
• Molecular Weight: 561.09 g/mol
• Exact Mass: 560.24
• IUPAC Name: 6-[(4-aminocyclohexyl)amino]-N-(2-chloro-4-pyridinyl)-8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide
• SMILES: COc1ccc(CN(c2cc(NC3CCC(N)CC3)nn3c(C(=O)Nc4ccnc(Cl)c4)cnc23)C2CC2)cc1
• InChI: InChI=1S/C29H33ClN8O2/c1-40-23-10-2-18(3-11-23)17-37(22-8-9-22)24-15-27(34-20-6-4-19(31)5-7-20)36-38-25(16-33-28(24)38)29(39)35-21-12-13-32-26(30)14-21/h2-3,10-16,19-20,22H,4-9,17,31H2,1H3,(H,34,36)(H,32,35,39)
• InChIKey: SBAKEUQZEXNSJV-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 122.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.09
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	3
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-aminocyclohexyl)amino]-N-(2-chloro-4-pyridinyl)-8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide?

The IUPAC name of 6-[(4-aminocyclohexyl)amino]-N-(2-chloro-4-pyridinyl)-8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide (CID 59624752) is 6-[(4-aminocyclohexyl)amino]-N-(2-chloro-4-pyridinyl)-8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide.

What is the SMILES notation for 6-[(4-aminocyclohexyl)amino]-N-(2-chloro-4-pyridinyl)-8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide?

The canonical SMILES for 6-[(4-aminocyclohexyl)amino]-N-(2-chloro-4-pyridinyl)-8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide is COc1ccc(CN(c2cc(NC3CCC(N)CC3)nn3c(C(=O)Nc4ccnc(Cl)c4)cnc23)C2CC2)cc1.

What is the InChIKey of 6-[(4-aminocyclohexyl)amino]-N-(2-chloro-4-pyridinyl)-8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide?

The InChIKey is SBAKEUQZEXNSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN8O2/c1-40-23-10-2-18(3-11-23)17-37(22-8-9-22)24-15-27(34-20-6-4-19(31)5-7-20)36-38-25(16-33-28(24)38)29(39)35-21-12-13-32-26(30)14-21/h2-3,10-16,19-20,22H,4-9,17,31H2,1H3,(H,34,36)(H,32,35,39).

What are the key properties of 6-[(4-aminocyclohexyl)amino]-N-(2-chloro-4-pyridinyl)-8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide?

6-[(4-aminocyclohexyl)amino]-N-(2-chloro-4-pyridinyl)-8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 561.09 g/mol, XLogP of 4.89, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4-aminocyclohexyl)amino]-N-(2-chloro-4-pyridinyl)-8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 59624752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).