8-(cyclopropylamino)-6-[[4-(pyridin-3-ylcarbamoylamino)cyclohexyl]amino]-N-pyrimidin-4-ylimidazo[1,2-b]pyridazine-3-carboxamide

C26H29N11O2 — CID 59624363

About 8-(cyclopropylamino)-6-[[4-(pyridin-3-ylcarbamoylamino)cyclohexyl]amino]-N-pyrimidin-4-ylimidazo[1,2-b]pyridazine-3-carboxamide

8-(cyclopropylamino)-6-[[4-(pyridin-3-ylcarbamoylamino)cyclohexyl]amino]-N-pyrimidin-4-ylimidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 59624363) has the molecular formula C26H29N11O2 and a molecular weight of 527.59 g/mol. Its IUPAC name is 8-(cyclopropylamino)-6-[[4-(pyridin-3-ylcarbamoylamino)cyclohexyl]amino]-N-pyrimidin-4-ylimidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 8-(cyclopropylamino)-6-[[4-(pyridin-3-ylcarbamoylamino)cyclohexyl]amino]-N-pyrimidin-4-ylimidazo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 59624363
• Molecular Formula: C26H29N11O2
• Molecular Weight: 527.59 g/mol
• Exact Mass: 527.25
• IUPAC Name: 8-(cyclopropylamino)-6-[[4-(pyridin-3-ylcarbamoylamino)cyclohexyl]amino]-N-pyrimidin-4-ylimidazo[1,2-b]pyridazine-3-carboxamide
• SMILES: O=C(Nc1cccnc1)NC1CCC(Nc2cc(NC3CC3)c3ncc(C(=O)Nc4ccncn4)n3n2)CC1
• InChI: InChI=1S/C26H29N11O2/c38-25(35-22-9-11-28-15-30-22)21-14-29-24-20(31-16-3-4-16)12-23(36-37(21)24)32-17-5-7-18(8-6-17)33-26(39)34-19-2-1-10-27-13-19/h1-2,9-18,31H,3-8H2,(H,32,36)(H2,33,34,39)(H,28,30,35,38)
• InChIKey: YPKGZMPHDZNPNB-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 163.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.59
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	5
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 8-(cyclopropylamino)-6-[[4-(pyridin-3-ylcarbamoylamino)cyclohexyl]amino]-N-pyrimidin-4-ylimidazo[1,2-b]pyridazine-3-carboxamide?

The IUPAC name of 8-(cyclopropylamino)-6-[[4-(pyridin-3-ylcarbamoylamino)cyclohexyl]amino]-N-pyrimidin-4-ylimidazo[1,2-b]pyridazine-3-carboxamide (CID 59624363) is 8-(cyclopropylamino)-6-[[4-(pyridin-3-ylcarbamoylamino)cyclohexyl]amino]-N-pyrimidin-4-ylimidazo[1,2-b]pyridazine-3-carboxamide.

What is the SMILES notation for 8-(cyclopropylamino)-6-[[4-(pyridin-3-ylcarbamoylamino)cyclohexyl]amino]-N-pyrimidin-4-ylimidazo[1,2-b]pyridazine-3-carboxamide?

The canonical SMILES for 8-(cyclopropylamino)-6-[[4-(pyridin-3-ylcarbamoylamino)cyclohexyl]amino]-N-pyrimidin-4-ylimidazo[1,2-b]pyridazine-3-carboxamide is O=C(Nc1cccnc1)NC1CCC(Nc2cc(NC3CC3)c3ncc(C(=O)Nc4ccncn4)n3n2)CC1.

What is the InChIKey of 8-(cyclopropylamino)-6-[[4-(pyridin-3-ylcarbamoylamino)cyclohexyl]amino]-N-pyrimidin-4-ylimidazo[1,2-b]pyridazine-3-carboxamide?

The InChIKey is YPKGZMPHDZNPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N11O2/c38-25(35-22-9-11-28-15-30-22)21-14-29-24-20(31-16-3-4-16)12-23(36-37(21)24)32-17-5-7-18(8-6-17)33-26(39)34-19-2-1-10-27-13-19/h1-2,9-18,31H,3-8H2,(H,32,36)(H2,33,34,39)(H,28,30,35,38).

What are the key properties of 8-(cyclopropylamino)-6-[[4-(pyridin-3-ylcarbamoylamino)cyclohexyl]amino]-N-pyrimidin-4-ylimidazo[1,2-b]pyridazine-3-carboxamide?

8-(cyclopropylamino)-6-[[4-(pyridin-3-ylcarbamoylamino)cyclohexyl]amino]-N-pyrimidin-4-ylimidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 527.59 g/mol, XLogP of 3.29, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(cyclopropylamino)-6-[[4-(pyridin-3-ylcarbamoylamino)cyclohexyl]amino]-N-pyrimidin-4-ylimidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 59624363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).