(2S)-2-aminopentanenitrile;benzyl 4-[4-[[4-[4-[[(1S)-1-cyanobutyl]carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;N-[(1S)-1-cyanobutyl]-4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide;4-methylbenzenesulfonic acid;4-[5-methyl-2-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid

C98H112N24O11S — CID 167566105

About (2S)-2-aminopentanenitrile;benzyl 4-[4-[[4-[4-[[(1S)-1-cyanobutyl]carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;N-[(1S)-1-cyanobutyl]-4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide;4-methylbenzenesulfonic acid;4-[5-methyl-2-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid

(2S)-2-aminopentanenitrile;benzyl 4-[4-[[4-[4-[[(1S)-1-cyanobutyl]carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;N-[(1S)-1-cyanobutyl]-4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide;4-methylbenzenesulfonic acid;4-[5-methyl-2-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid (PubChem CID 167566105) has the molecular formula C98H112N24O11S and a molecular weight of 1834.20 g/mol. Its IUPAC name is (2S)-2-aminopentanenitrile;benzyl 4-[4-[[4-[4-[[(1S)-1-cyanobutyl]carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;N-[(1S)-1-cyanobutyl]-4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide;4-methylbenzenesulfonic acid;4-[5-methyl-2-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid.

Molecular Properties

• Compound Name: (2S)-2-aminopentanenitrile;benzyl 4-[4-[[4-[4-[[(1S)-1-cyanobutyl]carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;N-[(1S)-1-cyanobutyl]-4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide;4-methylbenzenesulfonic acid;4-[5-methyl-2-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid
• PubChem CID: 167566105
• Molecular Formula: C98H112N24O11S
• Molecular Weight: 1834.20 g/mol
• Exact Mass: 1832.87
• IUPAC Name: (2S)-2-aminopentanenitrile;benzyl 4-[4-[[4-[4-[[(1S)-1-cyanobutyl]carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;N-[(1S)-1-cyanobutyl]-4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide;4-methylbenzenesulfonic acid;4-[5-methyl-2-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid
• SMILES: CCC[C@@H](C#N)NC(=O)c1ccc(-c2nc(Nc3cnn(C4CCN(C(=O)OCc5ccccc5)CC4)c3)ncc2C)cc1.CCC[C@@H](C#N)NC(=O)c1ccc(-c2nc(Nc3cnn(C4CCNCC4)c3)ncc2C)cc1.CCC[C@H](N)C#N.Cc1ccc(S(=O)(=O)O)cc1.Cc1cnc(Nc2cnn(C3CCN(C(=O)OCc4ccccc4)CC3)c2)nc1-c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C33H36N8O3.C28H28N6O4.C25H30N8O.C7H8O3S.C5H10N2/c1-3-7-27(18-34)37-31(42)26-12-10-25(11-13-26)30-23(2)19-35-32(39-30)38-28-20-36-41(21-28)29-14-16-40(17-15-29)33(43)44-22-24-8-5-4-6-9-24;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;1-3-4-20(13-26)30-24(34)19-7-5-18(6-8-19)23-17(2)14-28-25(32-23)31-21-15-29-33(16-21)22-9-11-27-12-10-22;1-6-2-4-7(5-3-6)11(8,9)10;1-2-3-5(7)4-6/h4-6,8-13,19-21,27,29H,3,7,14-17,22H2,1-2H3,(H,37,42)(H,35,38,39);2-10,15-17,24H,11-14,18H2,1H3,(H,35,36)(H,29,31,32);5-8,14-16,20,22,27H,3-4,9-12H2,1-2H3,(H,30,34)(H,28,31,32);2-5H,1H3,(H,8,9,10);5H,2-3,7H2,1H3/t27-;;20-;;5-/m0.0.0/s1
• InChIKey: ZFNKZYCCKGOHJE-WPJWEAPASA-N
• XLogP: 16.47
• TPSA: 485.26 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 29
• Rotatable Bonds: 28
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1834.20
LogP ≤ 5	16.47
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminopentanenitrile;benzyl 4-[4-[[4-[4-[[(1S)-1-cyanobutyl]carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;N-[(1S)-1-cyanobutyl]-4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide;4-methylbenzenesulfonic acid;4-[5-methyl-2-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid?

The IUPAC name of (2S)-2-aminopentanenitrile;benzyl 4-[4-[[4-[4-[[(1S)-1-cyanobutyl]carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;N-[(1S)-1-cyanobutyl]-4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide;4-methylbenzenesulfonic acid;4-[5-methyl-2-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid (CID 167566105) is (2S)-2-aminopentanenitrile;benzyl 4-[4-[[4-[4-[[(1S)-1-cyanobutyl]carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;N-[(1S)-1-cyanobutyl]-4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide;4-methylbenzenesulfonic acid;4-[5-methyl-2-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid.

What is the SMILES notation for (2S)-2-aminopentanenitrile;benzyl 4-[4-[[4-[4-[[(1S)-1-cyanobutyl]carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;N-[(1S)-1-cyanobutyl]-4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide;4-methylbenzenesulfonic acid;4-[5-methyl-2-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid?

The canonical SMILES for (2S)-2-aminopentanenitrile;benzyl 4-[4-[[4-[4-[[(1S)-1-cyanobutyl]carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;N-[(1S)-1-cyanobutyl]-4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide;4-methylbenzenesulfonic acid;4-[5-methyl-2-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid is CCC[C@@H](C#N)NC(=O)c1ccc(-c2nc(Nc3cnn(C4CCN(C(=O)OCc5ccccc5)CC4)c3)ncc2C)cc1.CCC[C@@H](C#N)NC(=O)c1ccc(-c2nc(Nc3cnn(C4CCNCC4)c3)ncc2C)cc1.CCC[C@H](N)C#N.Cc1ccc(S(=O)(=O)O)cc1.Cc1cnc(Nc2cnn(C3CCN(C(=O)OCc4ccccc4)CC3)c2)nc1-c1ccc(C(=O)O)cc1.

What is the InChIKey of (2S)-2-aminopentanenitrile;benzyl 4-[4-[[4-[4-[[(1S)-1-cyanobutyl]carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;N-[(1S)-1-cyanobutyl]-4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide;4-methylbenzenesulfonic acid;4-[5-methyl-2-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid?

The InChIKey is ZFNKZYCCKGOHJE-WPJWEAPASA-N. The full InChI is InChI=1S/C33H36N8O3.C28H28N6O4.C25H30N8O.C7H8O3S.C5H10N2/c1-3-7-27(18-34)37-31(42)26-12-10-25(11-13-26)30-23(2)19-35-32(39-30)38-28-20-36-41(21-28)29-14-16-40(17-15-29)33(43)44-22-24-8-5-4-6-9-24;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;1-3-4-20(13-26)30-24(34)19-7-5-18(6-8-19)23-17(2)14-28-25(32-23)31-21-15-29-33(16-21)22-9-11-27-12-10-22;1-6-2-4-7(5-3-6)11(8,9)10;1-2-3-5(7)4-6/h4-6,8-13,19-21,27,29H,3,7,14-17,22H2,1-2H3,(H,37,42)(H,35,38,39);2-10,15-17,24H,11-14,18H2,1H3,(H,35,36)(H,29,31,32);5-8,14-16,20,22,27H,3-4,9-12H2,1-2H3,(H,30,34)(H,28,31,32);2-5H,1H3,(H,8,9,10);5H,2-3,7H2,1H3/t27-;;20-;;5-/m0.0.0/s1.

What are the key properties of (2S)-2-aminopentanenitrile;benzyl 4-[4-[[4-[4-[[(1S)-1-cyanobutyl]carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;N-[(1S)-1-cyanobutyl]-4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide;4-methylbenzenesulfonic acid;4-[5-methyl-2-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid?

(2S)-2-aminopentanenitrile;benzyl 4-[4-[[4-[4-[[(1S)-1-cyanobutyl]carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;N-[(1S)-1-cyanobutyl]-4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide;4-methylbenzenesulfonic acid;4-[5-methyl-2-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid has a molecular weight of 1834.20 g/mol, XLogP of 16.47, 28 rotatable bonds, 9 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-aminopentanenitrile;benzyl 4-[4-[[4-[4-[[(1S)-1-cyanobutyl]carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;N-[(1S)-1-cyanobutyl]-4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide;4-methylbenzenesulfonic acid;4-[5-methyl-2-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 167566105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).