cyclopropanecarbaldehyde;6-[difluoro-[6-[5-[(2-methylsulfanylethylamino)methyl]furan-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-N-methylimidazo[1,2-b]pyridazin-2-amine

C26H28F2N8O2S — CID 143942721

About cyclopropanecarbaldehyde;6-[difluoro-[6-[5-[(2-methylsulfanylethylamino)methyl]furan-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-N-methylimidazo[1,2-b]pyridazin-2-amine

cyclopropanecarbaldehyde;6-[difluoro-[6-[5-[(2-methylsulfanylethylamino)methyl]furan-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-N-methylimidazo[1,2-b]pyridazin-2-amine (PubChem CID 143942721) has the molecular formula C26H28F2N8O2S and a molecular weight of 554.63 g/mol. Its IUPAC name is cyclopropanecarbaldehyde;6-[difluoro-[6-[5-[(2-methylsulfanylethylamino)methyl]furan-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-N-methylimidazo[1,2-b]pyridazin-2-amine.

Molecular Properties

• Compound Name: cyclopropanecarbaldehyde;6-[difluoro-[6-[5-[(2-methylsulfanylethylamino)methyl]furan-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-N-methylimidazo[1,2-b]pyridazin-2-amine
• PubChem CID: 143942721
• Molecular Formula: C26H28F2N8O2S
• Molecular Weight: 554.63 g/mol
• Exact Mass: 554.20
• IUPAC Name: cyclopropanecarbaldehyde;6-[difluoro-[6-[5-[(2-methylsulfanylethylamino)methyl]furan-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-N-methylimidazo[1,2-b]pyridazin-2-amine
• SMILES: CNc1cn2nc(C(F)(F)c3nnc4ccc(-c5ccc(CNCCSC)o5)cn34)ccc2n1.O=CC1CC1
• InChI: InChI=1S/C22H22F2N8OS.C4H6O/c1-25-18-13-32-19(27-18)8-6-17(30-32)22(23,24)21-29-28-20-7-3-14(12-31(20)21)16-5-4-15(33-16)11-26-9-10-34-2;5-3-4-1-2-4/h3-8,12-13,25-26H,9-11H2,1-2H3;3-4H,1-2H2
• InChIKey: MPLMLCVXRAUVNW-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 114.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.63
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclopropanecarbaldehyde;6-[difluoro-[6-[5-[(2-methylsulfanylethylamino)methyl]furan-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-N-methylimidazo[1,2-b]pyridazin-2-amine?

The IUPAC name of cyclopropanecarbaldehyde;6-[difluoro-[6-[5-[(2-methylsulfanylethylamino)methyl]furan-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-N-methylimidazo[1,2-b]pyridazin-2-amine (CID 143942721) is cyclopropanecarbaldehyde;6-[difluoro-[6-[5-[(2-methylsulfanylethylamino)methyl]furan-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-N-methylimidazo[1,2-b]pyridazin-2-amine.

What is the SMILES notation for cyclopropanecarbaldehyde;6-[difluoro-[6-[5-[(2-methylsulfanylethylamino)methyl]furan-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-N-methylimidazo[1,2-b]pyridazin-2-amine?

The canonical SMILES for cyclopropanecarbaldehyde;6-[difluoro-[6-[5-[(2-methylsulfanylethylamino)methyl]furan-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-N-methylimidazo[1,2-b]pyridazin-2-amine is CNc1cn2nc(C(F)(F)c3nnc4ccc(-c5ccc(CNCCSC)o5)cn34)ccc2n1.O=CC1CC1.

What is the InChIKey of cyclopropanecarbaldehyde;6-[difluoro-[6-[5-[(2-methylsulfanylethylamino)methyl]furan-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-N-methylimidazo[1,2-b]pyridazin-2-amine?

The InChIKey is MPLMLCVXRAUVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N8OS.C4H6O/c1-25-18-13-32-19(27-18)8-6-17(30-32)22(23,24)21-29-28-20-7-3-14(12-31(20)21)16-5-4-15(33-16)11-26-9-10-34-2;5-3-4-1-2-4/h3-8,12-13,25-26H,9-11H2,1-2H3;3-4H,1-2H2.

What are the key properties of cyclopropanecarbaldehyde;6-[difluoro-[6-[5-[(2-methylsulfanylethylamino)methyl]furan-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-N-methylimidazo[1,2-b]pyridazin-2-amine?

cyclopropanecarbaldehyde;6-[difluoro-[6-[5-[(2-methylsulfanylethylamino)methyl]furan-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-N-methylimidazo[1,2-b]pyridazin-2-amine has a molecular weight of 554.63 g/mol, XLogP of 4.26, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropanecarbaldehyde;6-[difluoro-[6-[5-[(2-methylsulfanylethylamino)methyl]furan-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-N-methylimidazo[1,2-b]pyridazin-2-amine is sourced from PubChem (CID 143942721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).