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

C27H34ClN9O2 — CID 87573704

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

6-[[4-[(3-amino-3-cyclopropylpropanoyl)amino]cyclohexyl]amino]-N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 87573704) has the molecular formula C27H34ClN9O2 and a molecular weight of 552.08 g/mol. Its IUPAC name is 6-[[4-[(3-amino-3-cyclopropylpropanoyl)amino]cyclohexyl]amino]-N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[[4-[(3-amino-3-cyclopropylpropanoyl)amino]cyclohexyl]amino]-N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)imidazo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 87573704
• Molecular Formula: C27H34ClN9O2
• Molecular Weight: 552.08 g/mol
• Exact Mass: 551.25
• IUPAC Name: 6-[[4-[(3-amino-3-cyclopropylpropanoyl)amino]cyclohexyl]amino]-N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)imidazo[1,2-b]pyridazine-3-carboxamide
• SMILES: NC(CC(=O)NC1CCC(Nc2cc(NC3CC3)c3ncc(C(=O)Nc4ccnc(Cl)c4)n3n2)CC1)C1CC1
• InChI: InChI=1S/C27H34ClN9O2/c28-23-11-19(9-10-30-23)35-27(39)22-14-31-26-21(32-16-3-4-16)13-24(36-37(22)26)33-17-5-7-18(8-6-17)34-25(38)12-20(29)15-1-2-15/h9-11,13-18,20,32H,1-8,12,29H2,(H,33,36)(H,34,38)(H,30,35,39)
• InChIKey: MABMQJNNJNUVSK-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 151.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.08
LogP ≤ 5	3.57
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-[(3-amino-3-cyclopropylpropanoyl)amino]cyclohexyl]amino]-N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

The IUPAC name of 6-[[4-[(3-amino-3-cyclopropylpropanoyl)amino]cyclohexyl]amino]-N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)imidazo[1,2-b]pyridazine-3-carboxamide (CID 87573704) is 6-[[4-[(3-amino-3-cyclopropylpropanoyl)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-[(3-amino-3-cyclopropylpropanoyl)amino]cyclohexyl]amino]-N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

The canonical SMILES for 6-[[4-[(3-amino-3-cyclopropylpropanoyl)amino]cyclohexyl]amino]-N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)imidazo[1,2-b]pyridazine-3-carboxamide is NC(CC(=O)NC1CCC(Nc2cc(NC3CC3)c3ncc(C(=O)Nc4ccnc(Cl)c4)n3n2)CC1)C1CC1.

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

The InChIKey is MABMQJNNJNUVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN9O2/c28-23-11-19(9-10-30-23)35-27(39)22-14-31-26-21(32-16-3-4-16)13-24(36-37(22)26)33-17-5-7-18(8-6-17)34-25(38)12-20(29)15-1-2-15/h9-11,13-18,20,32H,1-8,12,29H2,(H,33,36)(H,34,38)(H,30,35,39).

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

6-[[4-[(3-amino-3-cyclopropylpropanoyl)amino]cyclohexyl]amino]-N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 552.08 g/mol, XLogP of 3.57, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[(3-amino-3-cyclopropylpropanoyl)amino]cyclohexyl]amino]-N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 87573704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).