Sodium;4-amino-6-[[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]amino]pyrimidine-5-carboxylic acid;4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-isocyanopyrimidine-4,6-diamine;methane;sulfane;hydroxide

C₃₉H₄₀Cl₂N₁₅NaO₃S₂ — CID 157096380

About Sodium;4-amino-6-[[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]amino]pyrimidine-5-carboxylic acid;4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-isocyanopyrimidine-4,6-diamine;methane;sulfane;hydroxide

Sodium;4-amino-6-[[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]amino]pyrimidine-5-carboxylic acid;4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-isocyanopyrimidine-4,6-diamine;methane;sulfane;hydroxide (PubChem CID 157096380) has the molecular formula C₃₉H₄₀Cl₂N₁₅NaO₃S₂ and a molecular weight of 924.88 g/mol. Its IUPAC name is sodium;4-amino-6-[[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]amino]pyrimidine-5-carboxylic acid;4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-isocyanopyrimidine-4,6-diamine;methane;sulfane;hydroxide.

Molecular Properties

• Compound Name: Sodium;4-amino-6-[[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]amino]pyrimidine-5-carboxylic acid;4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-isocyanopyrimidine-4,6-diamine;methane;sulfane;hydroxide
• PubChem CID: 157096380
• Molecular Formula: C₃₉H₄₀Cl₂N₁₅NaO₃S₂
• Molecular Weight: 924.88 g/mol
• Exact Mass: 923.22
• IUPAC Name: sodium;4-amino-6-[[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]amino]pyrimidine-5-carboxylic acid;4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-isocyanopyrimidine-4,6-diamine;methane;sulfane;hydroxide
• SMILES: C.C[C@H](Nc1ncnc(N)c1C(=O)O)c1cc2ncc(Cl)n2nc1-c1ccccc1.S.S.[C-]#[N+]c1c(N)ncnc1N[C@@H](C)c1cc2ncc(Cl)n2nc1-c1ccccc1.[Na+].[OH-]
• InChI: InChI=1S/C19H15ClN8.C19H16ClN7O2.CH4.Na.H2O.2H2S/c1-11(26-19-17(22-2)18(21)24-10-25-19)13-8-15-23-9-14(20)28(15)27-16(13)12-6-4-3-5-7-12;1-10(25-18-15(19(28)29)17(21)23-9-24-18)12-7-14-22-8-13(20)27(14)26-16(12)11-5-3-2-4-6-11;;;;;/h3-11H,1H3,(H3,21,24,25,26);2-10H,1H3,(H,28,29)(H3,21,23,24,25);1H4;;3*1H2/q;;;+1;;;/p-1/t11-;10-;;;;;/m00...../s1
• InChIKey: AFGIORNSEYIKFZ-CEFZMLSJSA-M
• XLogP: 5.13
• TPSA: 259.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	924.88
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Sodium;4-amino-6-[[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]amino]pyrimidine-5-carboxylic acid;4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-isocyanopyrimidine-4,6-diamine;methane;sulfane;hydroxide?

The IUPAC name of Sodium;4-amino-6-[[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]amino]pyrimidine-5-carboxylic acid;4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-isocyanopyrimidine-4,6-diamine;methane;sulfane;hydroxide (CID 157096380) is sodium;4-amino-6-[[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]amino]pyrimidine-5-carboxylic acid;4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-isocyanopyrimidine-4,6-diamine;methane;sulfane;hydroxide.

What is the SMILES notation for Sodium;4-amino-6-[[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]amino]pyrimidine-5-carboxylic acid;4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-isocyanopyrimidine-4,6-diamine;methane;sulfane;hydroxide?

The canonical SMILES for Sodium;4-amino-6-[[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]amino]pyrimidine-5-carboxylic acid;4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-isocyanopyrimidine-4,6-diamine;methane;sulfane;hydroxide is C.C[C@H](Nc1ncnc(N)c1C(=O)O)c1cc2ncc(Cl)n2nc1-c1ccccc1.S.S.[C-]#[N+]c1c(N)ncnc1N[C@@H](C)c1cc2ncc(Cl)n2nc1-c1ccccc1.[Na+].[OH-].

What is the InChIKey of Sodium;4-amino-6-[[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]amino]pyrimidine-5-carboxylic acid;4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-isocyanopyrimidine-4,6-diamine;methane;sulfane;hydroxide?

The InChIKey is AFGIORNSEYIKFZ-CEFZMLSJSA-M. The full InChI is InChI=1S/C19H15ClN8.C19H16ClN7O2.CH4.Na.H2O.2H2S/c1-11(26-19-17(22-2)18(21)24-10-25-19)13-8-15-23-9-14(20)28(15)27-16(13)12-6-4-3-5-7-12;1-10(25-18-15(19(28)29)17(21)23-9-24-18)12-7-14-22-8-13(20)27(14)26-16(12)11-5-3-2-4-6-11;;;;;/h3-11H,1H3,(H3,21,24,25,26);2-10H,1H3,(H,28,29)(H3,21,23,24,25);1H4;;3*1H2/q;;;+1;;;/p-1/t11-;10-;;;;;/m00...../s1.

What are the key properties of Sodium;4-amino-6-[[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]amino]pyrimidine-5-carboxylic acid;4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-isocyanopyrimidine-4,6-diamine;methane;sulfane;hydroxide?

Sodium;4-amino-6-[[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]amino]pyrimidine-5-carboxylic acid;4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-isocyanopyrimidine-4,6-diamine;methane;sulfane;hydroxide has a molecular weight of 924.88 g/mol, XLogP of 5.13, 9 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for Sodium;4-amino-6-[[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]amino]pyrimidine-5-carboxylic acid;4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-isocyanopyrimidine-4,6-diamine;methane;sulfane;hydroxide is sourced from PubChem (CID 157096380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157096380 — identifiers, structure, computed properties (public domain)

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