lithium;benzyl carbonochloridate;benzyl 4-[4-[[4-[4-[(3R)-3-cyanobutanoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;benzyl 4-[4-[[4-(4-methoxycarbonylphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;hydroxylamine;methane;methanol;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;(2S)-2-(4-methylphenyl)sulfonylpropanenitrile;hydroxide

C131H149ClLiN27O20S — CID 167586484

About lithium;benzyl carbonochloridate;benzyl 4-[4-[[4-[4-[(3R)-3-cyanobutanoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;benzyl 4-[4-[[4-(4-methoxycarbonylphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;hydroxylamine;methane;methanol;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;(2S)-2-(4-methylphenyl)sulfonylpropanenitrile;hydroxide

lithium;benzyl carbonochloridate;benzyl 4-[4-[[4-[4-[(3R)-3-cyanobutanoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;benzyl 4-[4-[[4-(4-methoxycarbonylphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;hydroxylamine;methane;methanol;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;(2S)-2-(4-methylphenyl)sulfonylpropanenitrile;hydroxide (PubChem CID 167586484) has the molecular formula C131H149ClLiN27O20S and a molecular weight of 2496.26 g/mol. Its IUPAC name is lithium;benzyl carbonochloridate;benzyl 4-[4-[[4-[4-[(3R)-3-cyanobutanoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;benzyl 4-[4-[[4-(4-methoxycarbonylphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;hydroxylamine;methane;methanol;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;(2S)-2-(4-methylphenyl)sulfonylpropanenitrile;hydroxide.

Molecular Properties

• Compound Name: lithium;benzyl carbonochloridate;benzyl 4-[4-[[4-[4-[(3R)-3-cyanobutanoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;benzyl 4-[4-[[4-(4-methoxycarbonylphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;hydroxylamine;methane;methanol;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;(2S)-2-(4-methylphenyl)sulfonylpropanenitrile;hydroxide
• PubChem CID: 167586484
• Molecular Formula: C131H149ClLiN27O20S
• Molecular Weight: 2496.26 g/mol
• Exact Mass: 2494.10
• IUPAC Name: lithium;benzyl carbonochloridate;benzyl 4-[4-[[4-[4-[(3R)-3-cyanobutanoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;benzyl 4-[4-[[4-(4-methoxycarbonylphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;hydroxylamine;methane;methanol;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;(2S)-2-(4-methylphenyl)sulfonylpropanenitrile;hydroxide
• SMILES: C.C.CO.COC(=O)c1ccc(-c2nc(Nc3cnn(C4CCN(C(=O)OCc5ccccc5)CC4)c3)ncc2C)cc1.COC(=O)c1ccc(-c2nc(Nc3cnn(C4CCNCC4)c3)ncc2C)cc1.Cc1ccc(S(=O)(=O)[C@@H](C)C#N)cc1.Cc1cnc(Nc2cnn(C3CCN(C(=O)OCc4ccccc4)CC3)c2)nc1-c1ccc(C(=O)C[C@@H](C)C#N)cc1.Cc1cnc(Nc2cnn(C3CCN(C(=O)OCc4ccccc4)CC3)c2)nc1-c1ccc(C(=O)O)cc1.NO.O=C(Cl)OCc1ccccc1.[Li+].[OH-]
• InChI: InChI=1S/C32H33N7O3.C29H30N6O4.C28H28N6O4.C21H24N6O2.C10H11NO2S.C8H7ClO2.CH4O.2CH4.Li.H3NO.H2O/c1-22(17-33)16-29(40)25-8-10-26(11-9-25)30-23(2)18-34-31(37-30)36-27-19-35-39(20-27)28-12-14-38(15-13-28)32(41)42-21-24-6-4-3-5-7-24;1-20-16-30-28(33-26(20)22-8-10-23(11-9-22)27(36)38-2)32-24-17-31-35(18-24)25-12-14-34(15-13-25)29(37)39-19-21-6-4-3-5-7-21;1-19-15-29-27(32-25(19)21-7-9-22(10-8-21)26(35)36)31-23-16-30-34(17-23)24-11-13-33(14-12-24)28(37)38-18-20-5-3-2-4-6-20;1-14-11-23-21(25-17-12-24-27(13-17)18-7-9-22-10-8-18)26-19(14)15-3-5-16(6-4-15)20(28)29-2;1-8-3-5-10(6-4-8)14(12,13)9(2)7-11;9-8(10)11-6-7-4-2-1-3-5-7;1-2;;;;1-2;/h3-11,18-20,22,28H,12-16,21H2,1-2H3,(H,34,36,37);3-11,16-18,25H,12-15,19H2,1-2H3,(H,30,32,33);2-10,15-17,24H,11-14,18H2,1H3,(H,35,36)(H,29,31,32);3-6,11-13,18,22H,7-10H2,1-2H3,(H,23,25,26);3-6,9H,1-2H3;1-5H,6H2;2H,1H3;2*1H4;;2H,1H2;1H2/q;;;;;;;;;+1;;/p-1/t22-;;;;9-;;;;;;;/m1...0......./s1
• InChIKey: HWGHHRZYKIMVNZ-SIYXTEIOSA-M
• XLogP: 20.70
• TPSA: 634.64 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 43
• Rotatable Bonds: 32
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2496.26
LogP ≤ 5	20.70
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;benzyl carbonochloridate;benzyl 4-[4-[[4-[4-[(3R)-3-cyanobutanoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;benzyl 4-[4-[[4-(4-methoxycarbonylphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;hydroxylamine;methane;methanol;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;(2S)-2-(4-methylphenyl)sulfonylpropanenitrile;hydroxide?

The IUPAC name of lithium;benzyl carbonochloridate;benzyl 4-[4-[[4-[4-[(3R)-3-cyanobutanoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;benzyl 4-[4-[[4-(4-methoxycarbonylphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;hydroxylamine;methane;methanol;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;(2S)-2-(4-methylphenyl)sulfonylpropanenitrile;hydroxide (CID 167586484) is lithium;benzyl carbonochloridate;benzyl 4-[4-[[4-[4-[(3R)-3-cyanobutanoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;benzyl 4-[4-[[4-(4-methoxycarbonylphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;hydroxylamine;methane;methanol;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;(2S)-2-(4-methylphenyl)sulfonylpropanenitrile;hydroxide.

What is the SMILES notation for lithium;benzyl carbonochloridate;benzyl 4-[4-[[4-[4-[(3R)-3-cyanobutanoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;benzyl 4-[4-[[4-(4-methoxycarbonylphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;hydroxylamine;methane;methanol;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;(2S)-2-(4-methylphenyl)sulfonylpropanenitrile;hydroxide?

The canonical SMILES for lithium;benzyl carbonochloridate;benzyl 4-[4-[[4-[4-[(3R)-3-cyanobutanoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;benzyl 4-[4-[[4-(4-methoxycarbonylphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;hydroxylamine;methane;methanol;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;(2S)-2-(4-methylphenyl)sulfonylpropanenitrile;hydroxide is C.C.CO.COC(=O)c1ccc(-c2nc(Nc3cnn(C4CCN(C(=O)OCc5ccccc5)CC4)c3)ncc2C)cc1.COC(=O)c1ccc(-c2nc(Nc3cnn(C4CCNCC4)c3)ncc2C)cc1.Cc1ccc(S(=O)(=O)[C@@H](C)C#N)cc1.Cc1cnc(Nc2cnn(C3CCN(C(=O)OCc4ccccc4)CC3)c2)nc1-c1ccc(C(=O)C[C@@H](C)C#N)cc1.Cc1cnc(Nc2cnn(C3CCN(C(=O)OCc4ccccc4)CC3)c2)nc1-c1ccc(C(=O)O)cc1.NO.O=C(Cl)OCc1ccccc1.[Li+].[OH-].

What is the InChIKey of lithium;benzyl carbonochloridate;benzyl 4-[4-[[4-[4-[(3R)-3-cyanobutanoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;benzyl 4-[4-[[4-(4-methoxycarbonylphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;hydroxylamine;methane;methanol;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;(2S)-2-(4-methylphenyl)sulfonylpropanenitrile;hydroxide?

The InChIKey is HWGHHRZYKIMVNZ-SIYXTEIOSA-M. The full InChI is InChI=1S/C32H33N7O3.C29H30N6O4.C28H28N6O4.C21H24N6O2.C10H11NO2S.C8H7ClO2.CH4O.2CH4.Li.H3NO.H2O/c1-22(17-33)16-29(40)25-8-10-26(11-9-25)30-23(2)18-34-31(37-30)36-27-19-35-39(20-27)28-12-14-38(15-13-28)32(41)42-21-24-6-4-3-5-7-24;1-20-16-30-28(33-26(20)22-8-10-23(11-9-22)27(36)38-2)32-24-17-31-35(18-24)25-12-14-34(15-13-25)29(37)39-19-21-6-4-3-5-7-21;1-19-15-29-27(32-25(19)21-7-9-22(10-8-21)26(35)36)31-23-16-30-34(17-23)24-11-13-33(14-12-24)28(37)38-18-20-5-3-2-4-6-20;1-14-11-23-21(25-17-12-24-27(13-17)18-7-9-22-10-8-18)26-19(14)15-3-5-16(6-4-15)20(28)29-2;1-8-3-5-10(6-4-8)14(12,13)9(2)7-11;9-8(10)11-6-7-4-2-1-3-5-7;1-2;;;;1-2;/h3-11,18-20,22,28H,12-16,21H2,1-2H3,(H,34,36,37);3-11,16-18,25H,12-15,19H2,1-2H3,(H,30,32,33);2-10,15-17,24H,11-14,18H2,1H3,(H,35,36)(H,29,31,32);3-6,11-13,18,22H,7-10H2,1-2H3,(H,23,25,26);3-6,9H,1-2H3;1-5H,6H2;2H,1H3;2*1H4;;2H,1H2;1H2/q;;;;;;;;;+1;;/p-1/t22-;;;;9-;;;;;;;/m1...0......./s1.

What are the key properties of lithium;benzyl carbonochloridate;benzyl 4-[4-[[4-[4-[(3R)-3-cyanobutanoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;benzyl 4-[4-[[4-(4-methoxycarbonylphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;hydroxylamine;methane;methanol;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;(2S)-2-(4-methylphenyl)sulfonylpropanenitrile;hydroxide?

lithium;benzyl carbonochloridate;benzyl 4-[4-[[4-[4-[(3R)-3-cyanobutanoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;benzyl 4-[4-[[4-(4-methoxycarbonylphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;hydroxylamine;methane;methanol;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;(2S)-2-(4-methylphenyl)sulfonylpropanenitrile;hydroxide has a molecular weight of 2496.26 g/mol, XLogP of 20.70, 32 rotatable bonds, 9 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;benzyl carbonochloridate;benzyl 4-[4-[[4-[4-[(3R)-3-cyanobutanoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;benzyl 4-[4-[[4-(4-methoxycarbonylphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;hydroxylamine;methane;methanol;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;(2S)-2-(4-methylphenyl)sulfonylpropanenitrile;hydroxide is sourced from PubChem (CID 167586484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).