(2S)-2-aminopropanenitrile;2-bromoethanol;4-[2-[[1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;4-methylbenzenesulfonic acid;4-[5-methyl-2-[[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid;hydrochloride

C105H129BrClN27O15S — CID 167702863

About (2S)-2-aminopropanenitrile;2-bromoethanol;4-[2-[[1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;4-methylbenzenesulfonic acid;4-[5-methyl-2-[[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid;hydrochloride

(2S)-2-aminopropanenitrile;2-bromoethanol;4-[2-[[1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;4-methylbenzenesulfonic acid;4-[5-methyl-2-[[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid;hydrochloride (PubChem CID 167702863) has the molecular formula C105H129BrClN27O15S and a molecular weight of 2156.78 g/mol. Its IUPAC name is (2S)-2-aminopropanenitrile;2-bromoethanol;4-[2-[[1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;4-methylbenzenesulfonic acid;4-[5-methyl-2-[[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid;hydrochloride.

Molecular Properties

• Compound Name: (2S)-2-aminopropanenitrile;2-bromoethanol;4-[2-[[1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;4-methylbenzenesulfonic acid;4-[5-methyl-2-[[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid;hydrochloride
• PubChem CID: 167702863
• Molecular Formula: C105H129BrClN27O15S
• Molecular Weight: 2156.78 g/mol
• Exact Mass: 2153.88
• IUPAC Name: (2S)-2-aminopropanenitrile;2-bromoethanol;4-[2-[[1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;4-methylbenzenesulfonic acid;4-[5-methyl-2-[[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid;hydrochloride
• SMILES: C[C@H](N)C#N.Cc1ccc(S(=O)(=O)O)cc1.Cc1cnc(Nc2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)nc1-c1ccc(C(=O)O)cc1.Cc1cnc(Nc2cnn(C3CCN(CCO)CC3)c2)nc1-c1ccc(C(=O)C[C@@H](C)C#N)cc1.Cc1cnc(Nc2cnn(C3CCN(CCO)CC3)c2)nc1-c1ccc(C(=O)O)cc1.Cc1cnc(Nc2cnn(C3CCNCC3)c2)nc1-c1ccc(C(=O)O)cc1.Cl.OCCBr
• InChI: InChI=1S/C26H31N7O2.C25H30N6O4.C22H26N6O3.C20H22N6O2.C7H8O3S.C3H6N2.C2H5BrO.ClH/c1-18(14-27)13-24(35)20-3-5-21(6-4-20)25-19(2)15-28-26(31-25)30-22-16-29-33(17-22)23-7-9-32(10-8-23)11-12-34;1-16-13-26-23(29-21(16)17-5-7-18(8-6-17)22(32)33)28-19-14-27-31(15-19)20-9-11-30(12-10-20)24(34)35-25(2,3)4;1-15-12-23-22(26-20(15)16-2-4-17(5-3-16)21(30)31)25-18-13-24-28(14-18)19-6-8-27(9-7-19)10-11-29;1-13-10-22-20(25-18(13)14-2-4-15(5-3-14)19(27)28)24-16-11-23-26(12-16)17-6-8-21-9-7-17;1-6-2-4-7(5-3-6)11(8,9)10;1-3(5)2-4;3-1-2-4;/h3-6,15-18,23,34H,7-13H2,1-2H3,(H,28,30,31);5-8,13-15,20H,9-12H2,1-4H3,(H,32,33)(H,26,28,29);2-5,12-14,19,29H,6-11H2,1H3,(H,30,31)(H,23,25,26);2-5,10-12,17,21H,6-9H2,1H3,(H,27,28)(H,22,24,25);2-5H,1H3,(H,8,9,10);3H,5H2,1H3;4H,1-2H2;1H/t18-;;;;;3-;;/m1....0../s1
• InChIKey: LTETWXHKQLIFTH-QZFKSTRSSA-N
• XLogP: 16.04
• TPSA: 588.20 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 37
• Rotatable Bonds: 28
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2156.78
LogP ≤ 5	16.04
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminopropanenitrile;2-bromoethanol;4-[2-[[1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;4-methylbenzenesulfonic acid;4-[5-methyl-2-[[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid;hydrochloride?

The IUPAC name of (2S)-2-aminopropanenitrile;2-bromoethanol;4-[2-[[1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;4-methylbenzenesulfonic acid;4-[5-methyl-2-[[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid;hydrochloride (CID 167702863) is (2S)-2-aminopropanenitrile;2-bromoethanol;4-[2-[[1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;4-methylbenzenesulfonic acid;4-[5-methyl-2-[[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid;hydrochloride.

What is the SMILES notation for (2S)-2-aminopropanenitrile;2-bromoethanol;4-[2-[[1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;4-methylbenzenesulfonic acid;4-[5-methyl-2-[[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid;hydrochloride?

The canonical SMILES for (2S)-2-aminopropanenitrile;2-bromoethanol;4-[2-[[1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;4-methylbenzenesulfonic acid;4-[5-methyl-2-[[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid;hydrochloride is C[C@H](N)C#N.Cc1ccc(S(=O)(=O)O)cc1.Cc1cnc(Nc2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)nc1-c1ccc(C(=O)O)cc1.Cc1cnc(Nc2cnn(C3CCN(CCO)CC3)c2)nc1-c1ccc(C(=O)C[C@@H](C)C#N)cc1.Cc1cnc(Nc2cnn(C3CCN(CCO)CC3)c2)nc1-c1ccc(C(=O)O)cc1.Cc1cnc(Nc2cnn(C3CCNCC3)c2)nc1-c1ccc(C(=O)O)cc1.Cl.OCCBr.

What is the InChIKey of (2S)-2-aminopropanenitrile;2-bromoethanol;4-[2-[[1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;4-methylbenzenesulfonic acid;4-[5-methyl-2-[[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid;hydrochloride?

The InChIKey is LTETWXHKQLIFTH-QZFKSTRSSA-N. The full InChI is InChI=1S/C26H31N7O2.C25H30N6O4.C22H26N6O3.C20H22N6O2.C7H8O3S.C3H6N2.C2H5BrO.ClH/c1-18(14-27)13-24(35)20-3-5-21(6-4-20)25-19(2)15-28-26(31-25)30-22-16-29-33(17-22)23-7-9-32(10-8-23)11-12-34;1-16-13-26-23(29-21(16)17-5-7-18(8-6-17)22(32)33)28-19-14-27-31(15-19)20-9-11-30(12-10-20)24(34)35-25(2,3)4;1-15-12-23-22(26-20(15)16-2-4-17(5-3-16)21(30)31)25-18-13-24-28(14-18)19-6-8-27(9-7-19)10-11-29;1-13-10-22-20(25-18(13)14-2-4-15(5-3-14)19(27)28)24-16-11-23-26(12-16)17-6-8-21-9-7-17;1-6-2-4-7(5-3-6)11(8,9)10;1-3(5)2-4;3-1-2-4;/h3-6,15-18,23,34H,7-13H2,1-2H3,(H,28,30,31);5-8,13-15,20H,9-12H2,1-4H3,(H,32,33)(H,26,28,29);2-5,12-14,19,29H,6-11H2,1H3,(H,30,31)(H,23,25,26);2-5,10-12,17,21H,6-9H2,1H3,(H,27,28)(H,22,24,25);2-5H,1H3,(H,8,9,10);3H,5H2,1H3;4H,1-2H2;1H/t18-;;;;;3-;;/m1....0../s1.

What are the key properties of (2S)-2-aminopropanenitrile;2-bromoethanol;4-[2-[[1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;4-methylbenzenesulfonic acid;4-[5-methyl-2-[[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid;hydrochloride?

(2S)-2-aminopropanenitrile;2-bromoethanol;4-[2-[[1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;4-methylbenzenesulfonic acid;4-[5-methyl-2-[[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid;hydrochloride has a molecular weight of 2156.78 g/mol, XLogP of 16.04, 28 rotatable bonds, 13 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-aminopropanenitrile;2-bromoethanol;4-[2-[[1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;4-methylbenzenesulfonic acid;4-[5-methyl-2-[[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid;hydrochloride is sourced from PubChem (CID 167702863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).