lithium;1-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)ethanone;5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;1-[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;(2S,6R)-2,6-dimethyloxane;hydroxide;hydrate

C42H57ClLiN11O9 — CID 158620484

About lithium;1-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)ethanone;5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;1-[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;(2S,6R)-2,6-dimethyloxane;hydroxide;hydrate

lithium;1-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)ethanone;5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;1-[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;(2S,6R)-2,6-dimethyloxane;hydroxide;hydrate (PubChem CID 158620484) has the molecular formula C42H57ClLiN11O9 and a molecular weight of 902.38 g/mol. Its IUPAC name is lithium;1-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)ethanone;5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;1-[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;(2S,6R)-2,6-dimethyloxane;hydroxide;hydrate.

Molecular Properties

• Compound Name: lithium;1-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)ethanone;5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;1-[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;(2S,6R)-2,6-dimethyloxane;hydroxide;hydrate
• PubChem CID: 158620484
• Molecular Formula: C42H57ClLiN11O9
• Molecular Weight: 902.38 g/mol
• Exact Mass: 901.42
• IUPAC Name: lithium;1-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)ethanone;5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;1-[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;(2S,6R)-2,6-dimethyloxane;hydroxide;hydrate
• SMILES: CC(=O)c1cnn2ccc(Cl)nc12.CC(=O)c1cnn2ccc(N3C[C@@H](C)O[C@@H](C)C3)nc12.C[C@@H]1CCC[C@H](C)O1.C[C@@H]1CN(c2ccn3ncc(C(=O)O)c3n2)C[C@H](C)O1.O.[Li+].[OH-]
• InChI: InChI=1S/C14H18N4O2.C13H16N4O3.C8H6ClN3O.C7H14O.Li.2H2O/c1-9-7-17(8-10(2)20-9)13-4-5-18-14(16-13)12(6-15-18)11(3)19;1-8-6-16(7-9(2)20-8)11-3-4-17-12(15-11)10(5-14-17)13(18)19;1-5(13)6-4-10-12-3-2-7(9)11-8(6)12;1-6-4-3-5-7(2)8-6;;;/h4-6,9-10H,7-8H2,1-3H3;3-5,8-9H,6-7H2,1-2H3,(H,18,19);2-4H,1H3;6-7H,3-5H2,1-2H3;;2*1H2/q;;;;+1;;/p-1/t9-,10+;8-,9+;;6-,7+
• InChIKey: IVPZMIGTYQBDJV-SLUJSYQASA-M
• XLogP: 2.14
• TPSA: 257.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 5
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	902.38
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of lithium;1-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)ethanone;5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;1-[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;(2S,6R)-2,6-dimethyloxane;hydroxide;hydrate?

The IUPAC name of lithium;1-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)ethanone;5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;1-[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;(2S,6R)-2,6-dimethyloxane;hydroxide;hydrate (CID 158620484) is lithium;1-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)ethanone;5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;1-[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;(2S,6R)-2,6-dimethyloxane;hydroxide;hydrate.

What is the SMILES notation for lithium;1-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)ethanone;5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;1-[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;(2S,6R)-2,6-dimethyloxane;hydroxide;hydrate?

The canonical SMILES for lithium;1-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)ethanone;5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;1-[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;(2S,6R)-2,6-dimethyloxane;hydroxide;hydrate is CC(=O)c1cnn2ccc(Cl)nc12.CC(=O)c1cnn2ccc(N3C[C@@H](C)O[C@@H](C)C3)nc12.C[C@@H]1CCC[C@H](C)O1.C[C@@H]1CN(c2ccn3ncc(C(=O)O)c3n2)C[C@H](C)O1.O.[Li+].[OH-].

What is the InChIKey of lithium;1-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)ethanone;5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;1-[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;(2S,6R)-2,6-dimethyloxane;hydroxide;hydrate?

The InChIKey is IVPZMIGTYQBDJV-SLUJSYQASA-M. The full InChI is InChI=1S/C14H18N4O2.C13H16N4O3.C8H6ClN3O.C7H14O.Li.2H2O/c1-9-7-17(8-10(2)20-9)13-4-5-18-14(16-13)12(6-15-18)11(3)19;1-8-6-16(7-9(2)20-8)11-3-4-17-12(15-11)10(5-14-17)13(18)19;1-5(13)6-4-10-12-3-2-7(9)11-8(6)12;1-6-4-3-5-7(2)8-6;;;/h4-6,9-10H,7-8H2,1-3H3;3-5,8-9H,6-7H2,1-2H3,(H,18,19);2-4H,1H3;6-7H,3-5H2,1-2H3;;2*1H2/q;;;;+1;;/p-1/t9-,10+;8-,9+;;6-,7+;;;.

What are the key properties of lithium;1-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)ethanone;5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;1-[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;(2S,6R)-2,6-dimethyloxane;hydroxide;hydrate?

lithium;1-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)ethanone;5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;1-[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;(2S,6R)-2,6-dimethyloxane;hydroxide;hydrate has a molecular weight of 902.38 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;1-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)ethanone;5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;1-[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;(2S,6R)-2,6-dimethyloxane;hydroxide;hydrate is sourced from PubChem (CID 158620484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).