6-[(4-aminocyclohexyl)amino]-8-anilino-N-(6-morpholin-4-yl-3-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide

C28H33N9O2 — CID 59624479

About 6-[(4-aminocyclohexyl)amino]-8-anilino-N-(6-morpholin-4-yl-3-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide

6-[(4-aminocyclohexyl)amino]-8-anilino-N-(6-morpholin-4-yl-3-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 59624479) has the molecular formula C28H33N9O2 and a molecular weight of 527.63 g/mol. Its IUPAC name is 6-[(4-aminocyclohexyl)amino]-8-anilino-N-(6-morpholin-4-yl-3-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[(4-aminocyclohexyl)amino]-8-anilino-N-(6-morpholin-4-yl-3-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 59624479
• Molecular Formula: C28H33N9O2
• Molecular Weight: 527.63 g/mol
• Exact Mass: 527.28
• IUPAC Name: 6-[(4-aminocyclohexyl)amino]-8-anilino-N-(6-morpholin-4-yl-3-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide
• SMILES: NC1CCC(Nc2cc(Nc3ccccc3)c3ncc(C(=O)Nc4ccc(N5CCOCC5)nc4)n3n2)CC1
• InChI: InChI=1S/C28H33N9O2/c29-19-6-8-21(9-7-19)33-25-16-23(32-20-4-2-1-3-5-20)27-31-18-24(37(27)35-25)28(38)34-22-10-11-26(30-17-22)36-12-14-39-15-13-36/h1-5,10-11,16-19,21,32H,6-9,12-15,29H2,(H,33,35)(H,34,38)
• InChIKey: VKTWZZKGSBTTDP-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 134.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.63
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(4-aminocyclohexyl)amino]-8-anilino-N-(6-morpholin-4-yl-3-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide?

The IUPAC name of 6-[(4-aminocyclohexyl)amino]-8-anilino-N-(6-morpholin-4-yl-3-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide (CID 59624479) is 6-[(4-aminocyclohexyl)amino]-8-anilino-N-(6-morpholin-4-yl-3-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide.

What is the SMILES notation for 6-[(4-aminocyclohexyl)amino]-8-anilino-N-(6-morpholin-4-yl-3-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide?

The canonical SMILES for 6-[(4-aminocyclohexyl)amino]-8-anilino-N-(6-morpholin-4-yl-3-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide is NC1CCC(Nc2cc(Nc3ccccc3)c3ncc(C(=O)Nc4ccc(N5CCOCC5)nc4)n3n2)CC1.

What is the InChIKey of 6-[(4-aminocyclohexyl)amino]-8-anilino-N-(6-morpholin-4-yl-3-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide?

The InChIKey is VKTWZZKGSBTTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N9O2/c29-19-6-8-21(9-7-19)33-25-16-23(32-20-4-2-1-3-5-20)27-31-18-24(37(27)35-25)28(38)34-22-10-11-26(30-17-22)36-12-14-39-15-13-36/h1-5,10-11,16-19,21,32H,6-9,12-15,29H2,(H,33,35)(H,34,38).

What are the key properties of 6-[(4-aminocyclohexyl)amino]-8-anilino-N-(6-morpholin-4-yl-3-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide?

6-[(4-aminocyclohexyl)amino]-8-anilino-N-(6-morpholin-4-yl-3-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 527.63 g/mol, XLogP of 3.64, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4-aminocyclohexyl)amino]-8-anilino-N-(6-morpholin-4-yl-3-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 59624479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).