4-N-[(1S)-1-[3-chloro-6-(2-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine

C20H17ClN8O2S — CID 140809051

About 4-N-[(1S)-1-[3-chloro-6-(2-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine

4-N-[(1S)-1-[3-chloro-6-(2-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine (PubChem CID 140809051) has the molecular formula C20H17ClN8O2S and a molecular weight of 468.93 g/mol. Its IUPAC name is 4-N-[(1S)-1-[3-chloro-6-(2-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 4-N-[(1S)-1-[3-chloro-6-(2-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine
• PubChem CID: 140809051
• Molecular Formula: C20H17ClN8O2S
• Molecular Weight: 468.93 g/mol
• Exact Mass: 468.09
• IUPAC Name: 4-N-[(1S)-1-[3-chloro-6-(2-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine
• SMILES: [C-]#[N+]c1c(N)ncnc1N[C@@H](C)c1cc2ncc(Cl)n2nc1-c1ccccc1S(C)(=O)=O
• InChI: InChI=1S/C20H17ClN8O2S/c1-11(27-20-18(23-2)19(22)25-10-26-20)13-8-16-24-9-15(21)29(16)28-17(13)12-6-4-5-7-14(12)32(3,30)31/h4-11H,1,3H3,(H3,22,25,26,27)/t11-/m0/s1
• InChIKey: RRGBPYBNTPTYLJ-NSHDSACASA-N
• XLogP: 3.55
• TPSA: 132.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.93
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N-[(1S)-1-[3-chloro-6-(2-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine?

The IUPAC name of 4-N-[(1S)-1-[3-chloro-6-(2-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine (CID 140809051) is 4-N-[(1S)-1-[3-chloro-6-(2-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine.

What is the SMILES notation for 4-N-[(1S)-1-[3-chloro-6-(2-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine?

The canonical SMILES for 4-N-[(1S)-1-[3-chloro-6-(2-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine is [C-]#[N+]c1c(N)ncnc1N[C@@H](C)c1cc2ncc(Cl)n2nc1-c1ccccc1S(C)(=O)=O.

What is the InChIKey of 4-N-[(1S)-1-[3-chloro-6-(2-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine?

The InChIKey is RRGBPYBNTPTYLJ-NSHDSACASA-N. The full InChI is InChI=1S/C20H17ClN8O2S/c1-11(27-20-18(23-2)19(22)25-10-26-20)13-8-16-24-9-15(21)29(16)28-17(13)12-6-4-5-7-14(12)32(3,30)31/h4-11H,1,3H3,(H3,22,25,26,27)/t11-/m0/s1.

What are the key properties of 4-N-[(1S)-1-[3-chloro-6-(2-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine?

4-N-[(1S)-1-[3-chloro-6-(2-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine has a molecular weight of 468.93 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[(1S)-1-[3-chloro-6-(2-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine is sourced from PubChem (CID 140809051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).