2-cyanoethyl N-[4-[[8-(cyclopropylamino)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]carbamate

C25H28FN9O3 — CID 70827950

About 2-cyanoethyl N-[4-[[8-(cyclopropylamino)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]carbamate

2-cyanoethyl N-[4-[[8-(cyclopropylamino)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]carbamate (PubChem CID 70827950) has the molecular formula C25H28FN9O3 and a molecular weight of 521.56 g/mol. Its IUPAC name is 2-cyanoethyl N-[4-[[8-(cyclopropylamino)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: 2-cyanoethyl N-[4-[[8-(cyclopropylamino)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]carbamate
• PubChem CID: 70827950
• Molecular Formula: C25H28FN9O3
• Molecular Weight: 521.56 g/mol
• Exact Mass: 521.23
• IUPAC Name: 2-cyanoethyl N-[4-[[8-(cyclopropylamino)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]carbamate
• SMILES: N#CCCOC(=O)NC1CCC(Nc2cc(NC3CC3)c3ncc(C(=O)Nc4ccncc4F)n3n2)CC1
• InChI: InChI=1S/C25H28FN9O3/c26-18-13-28-10-8-19(18)33-24(36)21-14-29-23-20(30-15-2-3-15)12-22(34-35(21)23)31-16-4-6-17(7-5-16)32-25(37)38-11-1-9-27/h8,10,12-17,30H,1-7,11H2,(H,31,34)(H,32,37)(H,28,33,36)
• InChIKey: GLGNMCWPAHYUGA-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 158.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.56
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl N-[4-[[8-(cyclopropylamino)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]carbamate?

The IUPAC name of 2-cyanoethyl N-[4-[[8-(cyclopropylamino)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]carbamate (CID 70827950) is 2-cyanoethyl N-[4-[[8-(cyclopropylamino)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]carbamate.

What is the SMILES notation for 2-cyanoethyl N-[4-[[8-(cyclopropylamino)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]carbamate?

The canonical SMILES for 2-cyanoethyl N-[4-[[8-(cyclopropylamino)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]carbamate is N#CCCOC(=O)NC1CCC(Nc2cc(NC3CC3)c3ncc(C(=O)Nc4ccncc4F)n3n2)CC1.

What is the InChIKey of 2-cyanoethyl N-[4-[[8-(cyclopropylamino)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]carbamate?

The InChIKey is GLGNMCWPAHYUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN9O3/c26-18-13-28-10-8-19(18)33-24(36)21-14-29-23-20(30-15-2-3-15)12-22(34-35(21)23)31-16-4-6-17(7-5-16)32-25(37)38-11-1-9-27/h8,10,12-17,30H,1-7,11H2,(H,31,34)(H,32,37)(H,28,33,36).

What are the key properties of 2-cyanoethyl N-[4-[[8-(cyclopropylamino)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]carbamate?

2-cyanoethyl N-[4-[[8-(cyclopropylamino)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]carbamate has a molecular weight of 521.56 g/mol, XLogP of 3.45, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyanoethyl N-[4-[[8-(cyclopropylamino)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 70827950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).