4-amino-6-[[(1S)-1-[3-chloro-6-(4-chloro-3-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile;sulfane

C19H15Cl2FN8S — CID 159205281

About 4-amino-6-[[(1S)-1-[3-chloro-6-(4-chloro-3-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile;sulfane

4-amino-6-[[(1S)-1-[3-chloro-6-(4-chloro-3-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile;sulfane (PubChem CID 159205281) has the molecular formula C19H15Cl2FN8S and a molecular weight of 477.36 g/mol. Its IUPAC name is 4-amino-6-[[(1S)-1-[3-chloro-6-(4-chloro-3-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile;sulfane.

Molecular Properties

• Compound Name: 4-amino-6-[[(1S)-1-[3-chloro-6-(4-chloro-3-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile;sulfane
• PubChem CID: 159205281
• Molecular Formula: C19H15Cl2FN8S
• Molecular Weight: 477.36 g/mol
• Exact Mass: 476.05
• IUPAC Name: 4-amino-6-[[(1S)-1-[3-chloro-6-(4-chloro-3-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile;sulfane
• SMILES: C[C@H](Nc1ncnc(N)c1C#N)c1cc2ncc(Cl)n2nc1-c1ccc(Cl)c(F)c1.S
• InChI: InChI=1S/C19H13Cl2FN8.H2S/c1-9(28-19-12(6-23)18(24)26-8-27-19)11-5-16-25-7-15(21)30(16)29-17(11)10-2-3-13(20)14(22)4-10;/h2-5,7-9H,1H3,(H3,24,26,27,28);1H2/t9-;/m0./s1
• InChIKey: KPUMTGKMRVCVGI-FVGYRXGTSA-N
• XLogP: 4.37
• TPSA: 117.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.36
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[[(1S)-1-[3-chloro-6-(4-chloro-3-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile;sulfane?

The IUPAC name of 4-amino-6-[[(1S)-1-[3-chloro-6-(4-chloro-3-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile;sulfane (CID 159205281) is 4-amino-6-[[(1S)-1-[3-chloro-6-(4-chloro-3-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile;sulfane.

What is the SMILES notation for 4-amino-6-[[(1S)-1-[3-chloro-6-(4-chloro-3-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile;sulfane?

The canonical SMILES for 4-amino-6-[[(1S)-1-[3-chloro-6-(4-chloro-3-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile;sulfane is C[C@H](Nc1ncnc(N)c1C#N)c1cc2ncc(Cl)n2nc1-c1ccc(Cl)c(F)c1.S.

What is the InChIKey of 4-amino-6-[[(1S)-1-[3-chloro-6-(4-chloro-3-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile;sulfane?

The InChIKey is KPUMTGKMRVCVGI-FVGYRXGTSA-N. The full InChI is InChI=1S/C19H13Cl2FN8.H2S/c1-9(28-19-12(6-23)18(24)26-8-27-19)11-5-16-25-7-15(21)30(16)29-17(11)10-2-3-13(20)14(22)4-10;/h2-5,7-9H,1H3,(H3,24,26,27,28);1H2/t9-;/m0./s1.

What are the key properties of 4-amino-6-[[(1S)-1-[3-chloro-6-(4-chloro-3-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile;sulfane?

4-amino-6-[[(1S)-1-[3-chloro-6-(4-chloro-3-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile;sulfane has a molecular weight of 477.36 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-6-[[(1S)-1-[3-chloro-6-(4-chloro-3-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile;sulfane is sourced from PubChem (CID 159205281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).