lithium;1-(aminomethyl)cyclopropane-1-carbonitrile;methane;methanesulfonyl chloride;methyl 4-[5-methyl-2-[[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;1-[3-[4-[5-methyl-2-[[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-3-oxopropyl]cyclopropane-1-carbonitrile;hydroxide;hydrate

C98H123ClLiN27O17S4 — CID 167570606

About lithium;1-(aminomethyl)cyclopropane-1-carbonitrile;methane;methanesulfonyl chloride;methyl 4-[5-methyl-2-[[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;1-[3-[4-[5-methyl-2-[[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-3-oxopropyl]cyclopropane-1-carbonitrile;hydroxide;hydrate

lithium;1-(aminomethyl)cyclopropane-1-carbonitrile;methane;methanesulfonyl chloride;methyl 4-[5-methyl-2-[[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;1-[3-[4-[5-methyl-2-[[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-3-oxopropyl]cyclopropane-1-carbonitrile;hydroxide;hydrate (PubChem CID 167570606) has the molecular formula C98H123ClLiN27O17S4 and a molecular weight of 2121.90 g/mol. Its IUPAC name is lithium;1-(aminomethyl)cyclopropane-1-carbonitrile;methane;methanesulfonyl chloride;methyl 4-[5-methyl-2-[[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;1-[3-[4-[5-methyl-2-[[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-3-oxopropyl]cyclopropane-1-carbonitrile;hydroxide;hydrate.

Molecular Properties

• Compound Name: lithium;1-(aminomethyl)cyclopropane-1-carbonitrile;methane;methanesulfonyl chloride;methyl 4-[5-methyl-2-[[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;1-[3-[4-[5-methyl-2-[[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-3-oxopropyl]cyclopropane-1-carbonitrile;hydroxide;hydrate
• PubChem CID: 167570606
• Molecular Formula: C98H123ClLiN27O17S4
• Molecular Weight: 2121.90 g/mol
• Exact Mass: 2119.83
• IUPAC Name: lithium;1-(aminomethyl)cyclopropane-1-carbonitrile;methane;methanesulfonyl chloride;methyl 4-[5-methyl-2-[[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;1-[3-[4-[5-methyl-2-[[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-3-oxopropyl]cyclopropane-1-carbonitrile;hydroxide;hydrate
• SMILES: C.COC(=O)c1ccc(-c2nc(Nc3cnn(C4CCN(S(C)(=O)=O)CC4)c3)ncc2C)cc1.COC(=O)c1ccc(-c2nc(Nc3cnn(C4CCNCC4)c3)ncc2C)cc1.CS(=O)(=O)Cl.Cc1cnc(Nc2cnn(C3CCN(S(C)(=O)=O)CC3)c2)nc1-c1ccc(C(=O)CCC2(C#N)CC2)cc1.Cc1cnc(Nc2cnn(C3CCN(S(C)(=O)=O)CC3)c2)nc1-c1ccc(C(=O)O)cc1.N#CC1(CN)CC1.O.[Li+].[OH-]
• InChI: InChI=1S/C27H31N7O3S.C22H26N6O4S.C21H24N6O4S.C21H24N6O2.C5H8N2.CH3ClO2S.CH4.Li.2H2O/c1-19-15-29-26(31-22-16-30-34(17-22)23-8-13-33(14-9-23)38(2,36)37)32-25(19)21-5-3-20(4-6-21)24(35)7-10-27(18-28)11-12-27;1-15-12-23-22(26-20(15)16-4-6-17(7-5-16)21(29)32-2)25-18-13-24-28(14-18)19-8-10-27(11-9-19)33(3,30)31;1-14-11-22-21(25-19(14)15-3-5-16(6-4-15)20(28)29)24-17-12-23-27(13-17)18-7-9-26(10-8-18)32(2,30)31;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;6-3-5(4-7)1-2-5;1-5(2,3)4;;;;/h3-6,15-17,23H,7-14H2,1-2H3,(H,29,31,32);4-7,12-14,19H,8-11H2,1-3H3,(H,23,25,26);3-6,11-13,18H,7-10H2,1-2H3,(H,28,29)(H,22,24,25);3-6,11-13,18,22H,7-10H2,1-2H3,(H,23,25,26);1-3,6H2;1H3;1H4;;2*1H2/q;;;;;;;+1;;/p-1
• InChIKey: OWNQQQZURNUVDI-UHFFFAOYSA-M
• XLogP: 9.89
• TPSA: 622.90 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 39
• Rotatable Bonds: 27
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2121.90
LogP ≤ 5	9.89
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	39

Frequently Asked Questions

What is the IUPAC name of lithium;1-(aminomethyl)cyclopropane-1-carbonitrile;methane;methanesulfonyl chloride;methyl 4-[5-methyl-2-[[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;1-[3-[4-[5-methyl-2-[[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-3-oxopropyl]cyclopropane-1-carbonitrile;hydroxide;hydrate?

The IUPAC name of lithium;1-(aminomethyl)cyclopropane-1-carbonitrile;methane;methanesulfonyl chloride;methyl 4-[5-methyl-2-[[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;1-[3-[4-[5-methyl-2-[[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-3-oxopropyl]cyclopropane-1-carbonitrile;hydroxide;hydrate (CID 167570606) is lithium;1-(aminomethyl)cyclopropane-1-carbonitrile;methane;methanesulfonyl chloride;methyl 4-[5-methyl-2-[[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;1-[3-[4-[5-methyl-2-[[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-3-oxopropyl]cyclopropane-1-carbonitrile;hydroxide;hydrate.

What is the SMILES notation for lithium;1-(aminomethyl)cyclopropane-1-carbonitrile;methane;methanesulfonyl chloride;methyl 4-[5-methyl-2-[[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;1-[3-[4-[5-methyl-2-[[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-3-oxopropyl]cyclopropane-1-carbonitrile;hydroxide;hydrate?

The canonical SMILES for lithium;1-(aminomethyl)cyclopropane-1-carbonitrile;methane;methanesulfonyl chloride;methyl 4-[5-methyl-2-[[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;1-[3-[4-[5-methyl-2-[[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-3-oxopropyl]cyclopropane-1-carbonitrile;hydroxide;hydrate is C.COC(=O)c1ccc(-c2nc(Nc3cnn(C4CCN(S(C)(=O)=O)CC4)c3)ncc2C)cc1.COC(=O)c1ccc(-c2nc(Nc3cnn(C4CCNCC4)c3)ncc2C)cc1.CS(=O)(=O)Cl.Cc1cnc(Nc2cnn(C3CCN(S(C)(=O)=O)CC3)c2)nc1-c1ccc(C(=O)CCC2(C#N)CC2)cc1.Cc1cnc(Nc2cnn(C3CCN(S(C)(=O)=O)CC3)c2)nc1-c1ccc(C(=O)O)cc1.N#CC1(CN)CC1.O.[Li+].[OH-].

What is the InChIKey of lithium;1-(aminomethyl)cyclopropane-1-carbonitrile;methane;methanesulfonyl chloride;methyl 4-[5-methyl-2-[[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;1-[3-[4-[5-methyl-2-[[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-3-oxopropyl]cyclopropane-1-carbonitrile;hydroxide;hydrate?

The InChIKey is OWNQQQZURNUVDI-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H31N7O3S.C22H26N6O4S.C21H24N6O4S.C21H24N6O2.C5H8N2.CH3ClO2S.CH4.Li.2H2O/c1-19-15-29-26(31-22-16-30-34(17-22)23-8-13-33(14-9-23)38(2,36)37)32-25(19)21-5-3-20(4-6-21)24(35)7-10-27(18-28)11-12-27;1-15-12-23-22(26-20(15)16-4-6-17(7-5-16)21(29)32-2)25-18-13-24-28(14-18)19-8-10-27(11-9-19)33(3,30)31;1-14-11-22-21(25-19(14)15-3-5-16(6-4-15)20(28)29)24-17-12-23-27(13-17)18-7-9-26(10-8-18)32(2,30)31;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;6-3-5(4-7)1-2-5;1-5(2,3)4;;;;/h3-6,15-17,23H,7-14H2,1-2H3,(H,29,31,32);4-7,12-14,19H,8-11H2,1-3H3,(H,23,25,26);3-6,11-13,18H,7-10H2,1-2H3,(H,28,29)(H,22,24,25);3-6,11-13,18,22H,7-10H2,1-2H3,(H,23,25,26);1-3,6H2;1H3;1H4;;2*1H2/q;;;;;;;+1;;/p-1.

What are the key properties of lithium;1-(aminomethyl)cyclopropane-1-carbonitrile;methane;methanesulfonyl chloride;methyl 4-[5-methyl-2-[[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;1-[3-[4-[5-methyl-2-[[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-3-oxopropyl]cyclopropane-1-carbonitrile;hydroxide;hydrate?

lithium;1-(aminomethyl)cyclopropane-1-carbonitrile;methane;methanesulfonyl chloride;methyl 4-[5-methyl-2-[[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;1-[3-[4-[5-methyl-2-[[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-3-oxopropyl]cyclopropane-1-carbonitrile;hydroxide;hydrate has a molecular weight of 2121.90 g/mol, XLogP of 9.89, 27 rotatable bonds, 7 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;1-(aminomethyl)cyclopropane-1-carbonitrile;methane;methanesulfonyl chloride;methyl 4-[5-methyl-2-[[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;1-[3-[4-[5-methyl-2-[[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-3-oxopropyl]cyclopropane-1-carbonitrile;hydroxide;hydrate is sourced from PubChem (CID 167570606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).