bis((2S)-2-amino-2-cyclopropylacetonitrile);benzyl N-[(1S)-2-amino-1-cyclopropyl-2-oxoethyl]carbamate;benzyl N-[(S)-cyano(cyclopropyl)methyl]carbamate;benzyl 4-[4-[[4-[4-[[(S)-cyano(cyclopropyl)methyl]carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;N-[(S)-cyano(cyclopropyl)methyl]-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide;(2S)-2-cyclopropyl-2-(phenylmethoxycarbonylamino)acetic acid;methanol;4-[5-methyl-2-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;molecular hydrogen;phosphoryl trichloride

C137H159Cl3N31O19P — CID 167597824

About bis((2S)-2-amino-2-cyclopropylacetonitrile);benzyl N-[(1S)-2-amino-1-cyclopropyl-2-oxoethyl]carbamate;benzyl N-[(S)-cyano(cyclopropyl)methyl]carbamate;benzyl 4-[4-[[4-[4-[[(S)-cyano(cyclopropyl)methyl]carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;N-[(S)-cyano(cyclopropyl)methyl]-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide;(2S)-2-cyclopropyl-2-(phenylmethoxycarbonylamino)acetic acid;methanol;4-[5-methyl-2-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;molecular hydrogen;phosphoryl trichloride

bis((2S)-2-amino-2-cyclopropylacetonitrile);benzyl N-[(1S)-2-amino-1-cyclopropyl-2-oxoethyl]carbamate;benzyl N-[(S)-cyano(cyclopropyl)methyl]carbamate;benzyl 4-[4-[[4-[4-[[(S)-cyano(cyclopropyl)methyl]carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;N-[(S)-cyano(cyclopropyl)methyl]-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide;(2S)-2-cyclopropyl-2-(phenylmethoxycarbonylamino)acetic acid;methanol;4-[5-methyl-2-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;molecular hydrogen;phosphoryl trichloride (PubChem CID 167597824) has the molecular formula C137H159Cl3N31O19P and a molecular weight of 2681.31 g/mol. Its IUPAC name is bis((2S)-2-amino-2-cyclopropylacetonitrile);benzyl N-[(1S)-2-amino-1-cyclopropyl-2-oxoethyl]carbamate;benzyl N-[(S)-cyano(cyclopropyl)methyl]carbamate;benzyl 4-[4-[[4-[4-[[(S)-cyano(cyclopropyl)methyl]carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;N-[(S)-cyano(cyclopropyl)methyl]-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide;(2S)-2-cyclopropyl-2-(phenylmethoxycarbonylamino)acetic acid;methanol;4-[5-methyl-2-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;molecular hydrogen;phosphoryl trichloride.

Molecular Properties

• Compound Name: bis((2S)-2-amino-2-cyclopropylacetonitrile);benzyl N-[(1S)-2-amino-1-cyclopropyl-2-oxoethyl]carbamate;benzyl N-[(S)-cyano(cyclopropyl)methyl]carbamate;benzyl 4-[4-[[4-[4-[[(S)-cyano(cyclopropyl)methyl]carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;N-[(S)-cyano(cyclopropyl)methyl]-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide;(2S)-2-cyclopropyl-2-(phenylmethoxycarbonylamino)acetic acid;methanol;4-[5-methyl-2-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;molecular hydrogen;phosphoryl trichloride
• PubChem CID: 167597824
• Molecular Formula: C137H159Cl3N31O19P
• Molecular Weight: 2681.31 g/mol
• Exact Mass: 2678.12
• IUPAC Name: bis((2S)-2-amino-2-cyclopropylacetonitrile);benzyl N-[(1S)-2-amino-1-cyclopropyl-2-oxoethyl]carbamate;benzyl N-[(S)-cyano(cyclopropyl)methyl]carbamate;benzyl 4-[4-[[4-[4-[[(S)-cyano(cyclopropyl)methyl]carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;N-[(S)-cyano(cyclopropyl)methyl]-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide;(2S)-2-cyclopropyl-2-(phenylmethoxycarbonylamino)acetic acid;methanol;4-[5-methyl-2-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;molecular hydrogen;phosphoryl trichloride
• SMILES: CO.Cc1cnc(Nc2cnn(C3CCN(C(=O)OCc4ccccc4)CC3)c2)nc1-c1ccc(C(=O)N[C@H](C#N)C2CC2)cc1.Cc1cnc(Nc2cnn(C3CCN(C(=O)OCc4ccccc4)CC3)c2)nc1-c1ccc(C(=O)O)cc1.Cc1cnc(Nc2cnn(C3CCN(C)CC3)c2)nc1-c1ccc(C(=O)N[C@H](C#N)C2CC2)cc1.N#C[C@@H](N)C1CC1.N#C[C@@H](N)C1CC1.N#C[C@@H](NC(=O)OCc1ccccc1)C1CC1.NC(=O)[C@@H](NC(=O)OCc1ccccc1)C1CC1.O=C(N[C@H](C(=O)O)C1CC1)OCc1ccccc1.O=P(Cl)(Cl)Cl.[H][H]
• InChI: InChI=1S/C33H34N8O3.C28H28N6O4.C26H30N8O.C13H16N2O3.C13H14N2O2.C13H15NO4.2C5H8N2.CH4O.Cl3OP.H2/c1-22-18-35-32(39-30(22)25-9-11-26(12-10-25)31(42)38-29(17-34)24-7-8-24)37-27-19-36-41(20-27)28-13-15-40(16-14-28)33(43)44-21-23-5-3-2-4-6-23;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;1-17-14-28-26(30-21-15-29-34(16-21)22-9-11-33(2)12-10-22)32-24(17)19-5-7-20(8-6-19)25(35)31-23(13-27)18-3-4-18;14-12(16)11(10-6-7-10)15-13(17)18-8-9-4-2-1-3-5-9;14-8-12(11-6-7-11)15-13(16)17-9-10-4-2-1-3-5-10;15-12(16)11(10-6-7-10)14-13(17)18-8-9-4-2-1-3-5-9;2*6-3-5(7)4-1-2-4;1-2;1-5(2,3)4;/h2-6,9-12,18-20,24,28-29H,7-8,13-16,21H2,1H3,(H,38,42)(H,35,37,39);2-10,15-17,24H,11-14,18H2,1H3,(H,35,36)(H,29,31,32);5-8,14-16,18,22-23H,3-4,9-12H2,1-2H3,(H,31,35)(H,28,30,32);1-5,10-11H,6-8H2,(H2,14,16)(H,15,17);1-5,11-12H,6-7,9H2,(H,15,16);1-5,10-11H,6-8H2,(H,14,17)(H,15,16);2*4-5H,1-2,7H2;2H,1H3;;1H/t29-;;23-;11-;12-;11-;2*5-;;;/m1.101011.../s1
• InChIKey: JIAGKFIEYBYMJA-VZNMPSGNSA-N
• XLogP: 22.48
• TPSA: 728.38 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 40
• Rotatable Bonds: 39
• Heavy Atoms: 191
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2681.31
LogP ≤ 5	22.48
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis((2S)-2-amino-2-cyclopropylacetonitrile);benzyl N-[(1S)-2-amino-1-cyclopropyl-2-oxoethyl]carbamate;benzyl N-[(S)-cyano(cyclopropyl)methyl]carbamate;benzyl 4-[4-[[4-[4-[[(S)-cyano(cyclopropyl)methyl]carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;N-[(S)-cyano(cyclopropyl)methyl]-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide;(2S)-2-cyclopropyl-2-(phenylmethoxycarbonylamino)acetic acid;methanol;4-[5-methyl-2-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;molecular hydrogen;phosphoryl trichloride?

The IUPAC name of bis((2S)-2-amino-2-cyclopropylacetonitrile);benzyl N-[(1S)-2-amino-1-cyclopropyl-2-oxoethyl]carbamate;benzyl N-[(S)-cyano(cyclopropyl)methyl]carbamate;benzyl 4-[4-[[4-[4-[[(S)-cyano(cyclopropyl)methyl]carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;N-[(S)-cyano(cyclopropyl)methyl]-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide;(2S)-2-cyclopropyl-2-(phenylmethoxycarbonylamino)acetic acid;methanol;4-[5-methyl-2-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;molecular hydrogen;phosphoryl trichloride (CID 167597824) is bis((2S)-2-amino-2-cyclopropylacetonitrile);benzyl N-[(1S)-2-amino-1-cyclopropyl-2-oxoethyl]carbamate;benzyl N-[(S)-cyano(cyclopropyl)methyl]carbamate;benzyl 4-[4-[[4-[4-[[(S)-cyano(cyclopropyl)methyl]carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;N-[(S)-cyano(cyclopropyl)methyl]-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide;(2S)-2-cyclopropyl-2-(phenylmethoxycarbonylamino)acetic acid;methanol;4-[5-methyl-2-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;molecular hydrogen;phosphoryl trichloride.

What is the SMILES notation for bis((2S)-2-amino-2-cyclopropylacetonitrile);benzyl N-[(1S)-2-amino-1-cyclopropyl-2-oxoethyl]carbamate;benzyl N-[(S)-cyano(cyclopropyl)methyl]carbamate;benzyl 4-[4-[[4-[4-[[(S)-cyano(cyclopropyl)methyl]carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;N-[(S)-cyano(cyclopropyl)methyl]-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide;(2S)-2-cyclopropyl-2-(phenylmethoxycarbonylamino)acetic acid;methanol;4-[5-methyl-2-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;molecular hydrogen;phosphoryl trichloride?

The canonical SMILES for bis((2S)-2-amino-2-cyclopropylacetonitrile);benzyl N-[(1S)-2-amino-1-cyclopropyl-2-oxoethyl]carbamate;benzyl N-[(S)-cyano(cyclopropyl)methyl]carbamate;benzyl 4-[4-[[4-[4-[[(S)-cyano(cyclopropyl)methyl]carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;N-[(S)-cyano(cyclopropyl)methyl]-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide;(2S)-2-cyclopropyl-2-(phenylmethoxycarbonylamino)acetic acid;methanol;4-[5-methyl-2-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;molecular hydrogen;phosphoryl trichloride is CO.Cc1cnc(Nc2cnn(C3CCN(C(=O)OCc4ccccc4)CC3)c2)nc1-c1ccc(C(=O)N[C@H](C#N)C2CC2)cc1.Cc1cnc(Nc2cnn(C3CCN(C(=O)OCc4ccccc4)CC3)c2)nc1-c1ccc(C(=O)O)cc1.Cc1cnc(Nc2cnn(C3CCN(C)CC3)c2)nc1-c1ccc(C(=O)N[C@H](C#N)C2CC2)cc1.N#C[C@@H](N)C1CC1.N#C[C@@H](N)C1CC1.N#C[C@@H](NC(=O)OCc1ccccc1)C1CC1.NC(=O)[C@@H](NC(=O)OCc1ccccc1)C1CC1.O=C(N[C@H](C(=O)O)C1CC1)OCc1ccccc1.O=P(Cl)(Cl)Cl.[H][H].

What is the InChIKey of bis((2S)-2-amino-2-cyclopropylacetonitrile);benzyl N-[(1S)-2-amino-1-cyclopropyl-2-oxoethyl]carbamate;benzyl N-[(S)-cyano(cyclopropyl)methyl]carbamate;benzyl 4-[4-[[4-[4-[[(S)-cyano(cyclopropyl)methyl]carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;N-[(S)-cyano(cyclopropyl)methyl]-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide;(2S)-2-cyclopropyl-2-(phenylmethoxycarbonylamino)acetic acid;methanol;4-[5-methyl-2-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;molecular hydrogen;phosphoryl trichloride?

The InChIKey is JIAGKFIEYBYMJA-VZNMPSGNSA-N. The full InChI is InChI=1S/C33H34N8O3.C28H28N6O4.C26H30N8O.C13H16N2O3.C13H14N2O2.C13H15NO4.2C5H8N2.CH4O.Cl3OP.H2/c1-22-18-35-32(39-30(22)25-9-11-26(12-10-25)31(42)38-29(17-34)24-7-8-24)37-27-19-36-41(20-27)28-13-15-40(16-14-28)33(43)44-21-23-5-3-2-4-6-23;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;1-17-14-28-26(30-21-15-29-34(16-21)22-9-11-33(2)12-10-22)32-24(17)19-5-7-20(8-6-19)25(35)31-23(13-27)18-3-4-18;14-12(16)11(10-6-7-10)15-13(17)18-8-9-4-2-1-3-5-9;14-8-12(11-6-7-11)15-13(16)17-9-10-4-2-1-3-5-10;15-12(16)11(10-6-7-10)14-13(17)18-8-9-4-2-1-3-5-9;2*6-3-5(7)4-1-2-4;1-2;1-5(2,3)4;/h2-6,9-12,18-20,24,28-29H,7-8,13-16,21H2,1H3,(H,38,42)(H,35,37,39);2-10,15-17,24H,11-14,18H2,1H3,(H,35,36)(H,29,31,32);5-8,14-16,18,22-23H,3-4,9-12H2,1-2H3,(H,31,35)(H,28,30,32);1-5,10-11H,6-8H2,(H2,14,16)(H,15,17);1-5,11-12H,6-7,9H2,(H,15,16);1-5,10-11H,6-8H2,(H,14,17)(H,15,16);2*4-5H,1-2,7H2;2H,1H3;;1H/t29-;;23-;11-;12-;11-;2*5-;;;/m1.101011.../s1.

What are the key properties of bis((2S)-2-amino-2-cyclopropylacetonitrile);benzyl N-[(1S)-2-amino-1-cyclopropyl-2-oxoethyl]carbamate;benzyl N-[(S)-cyano(cyclopropyl)methyl]carbamate;benzyl 4-[4-[[4-[4-[[(S)-cyano(cyclopropyl)methyl]carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;N-[(S)-cyano(cyclopropyl)methyl]-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide;(2S)-2-cyclopropyl-2-(phenylmethoxycarbonylamino)acetic acid;methanol;4-[5-methyl-2-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;molecular hydrogen;phosphoryl trichloride?

bis((2S)-2-amino-2-cyclopropylacetonitrile);benzyl N-[(1S)-2-amino-1-cyclopropyl-2-oxoethyl]carbamate;benzyl N-[(S)-cyano(cyclopropyl)methyl]carbamate;benzyl 4-[4-[[4-[4-[[(S)-cyano(cyclopropyl)methyl]carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;N-[(S)-cyano(cyclopropyl)methyl]-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide;(2S)-2-cyclopropyl-2-(phenylmethoxycarbonylamino)acetic acid;methanol;4-[5-methyl-2-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;molecular hydrogen;phosphoryl trichloride has a molecular weight of 2681.31 g/mol, XLogP of 22.48, 39 rotatable bonds, 14 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for bis((2S)-2-amino-2-cyclopropylacetonitrile);benzyl N-[(1S)-2-amino-1-cyclopropyl-2-oxoethyl]carbamate;benzyl N-[(S)-cyano(cyclopropyl)methyl]carbamate;benzyl 4-[4-[[4-[4-[[(S)-cyano(cyclopropyl)methyl]carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;N-[(S)-cyano(cyclopropyl)methyl]-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide;(2S)-2-cyclopropyl-2-(phenylmethoxycarbonylamino)acetic acid;methanol;4-[5-methyl-2-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;molecular hydrogen;phosphoryl trichloride is sourced from PubChem (CID 167597824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).