(2S)-2-aminopentanenitrile;4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-2-[2-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-oxoethyl]pentanenitrile;4-methylbenzenesulfonic acid

C52H61N13O8S — CID 167602931

About (2S)-2-aminopentanenitrile;4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-2-[2-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-oxoethyl]pentanenitrile;4-methylbenzenesulfonic acid

(2S)-2-aminopentanenitrile;4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-2-[2-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-oxoethyl]pentanenitrile;4-methylbenzenesulfonic acid (PubChem CID 167602931) has the molecular formula C52H61N13O8S and a molecular weight of 1028.21 g/mol. Its IUPAC name is (2S)-2-aminopentanenitrile;4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-2-[2-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-oxoethyl]pentanenitrile;4-methylbenzenesulfonic acid.

Molecular Properties

• Compound Name: (2S)-2-aminopentanenitrile;4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-2-[2-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-oxoethyl]pentanenitrile;4-methylbenzenesulfonic acid
• PubChem CID: 167602931
• Molecular Formula: C52H61N13O8S
• Molecular Weight: 1028.21 g/mol
• Exact Mass: 1027.45
• IUPAC Name: (2S)-2-aminopentanenitrile;4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-2-[2-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-oxoethyl]pentanenitrile;4-methylbenzenesulfonic acid
• SMILES: CCC[C@@H](C#N)CC(=O)c1ccc(-c2nc(Nc3cnn(CCO)c3)ncc2C)cc1.CCC[C@H](N)C#N.Cc1ccc(S(=O)(=O)O)cc1.Cc1cnc(Nc2cnn(CCO)c2)nc1-c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C23H26N6O2.C17H17N5O3.C7H8O3S.C5H10N2/c1-3-4-17(12-24)11-21(31)18-5-7-19(8-6-18)22-16(2)13-25-23(28-22)27-20-14-26-29(15-20)9-10-30;1-11-8-18-17(20-14-9-19-22(10-14)6-7-23)21-15(11)12-2-4-13(5-3-12)16(24)25;1-6-2-4-7(5-3-6)11(8,9)10;1-2-3-5(7)4-6/h5-8,13-15,17,30H,3-4,9-11H2,1-2H3,(H,25,27,28);2-5,8-10,23H,6-7H2,1H3,(H,24,25)(H,18,20,21);2-5H,1H3,(H,8,9,10);5H,2-3,7H2,1H3/t17-;;;5-/m1..0/s1
• InChIKey: BPTROTZMUDWZIZ-TXEDNJLOSA-N
• XLogP: 7.86
• TPSA: 334.06 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 19
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1028.21
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

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;4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-2-[2-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-oxoethyl]pentanenitrile;4-methylbenzenesulfonic acid?

The IUPAC name of (2S)-2-aminopentanenitrile;4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-2-[2-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-oxoethyl]pentanenitrile;4-methylbenzenesulfonic acid (CID 167602931) is (2S)-2-aminopentanenitrile;4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-2-[2-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-oxoethyl]pentanenitrile;4-methylbenzenesulfonic acid.

What is the SMILES notation for (2S)-2-aminopentanenitrile;4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-2-[2-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-oxoethyl]pentanenitrile;4-methylbenzenesulfonic acid?

The canonical SMILES for (2S)-2-aminopentanenitrile;4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-2-[2-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-oxoethyl]pentanenitrile;4-methylbenzenesulfonic acid is CCC[C@@H](C#N)CC(=O)c1ccc(-c2nc(Nc3cnn(CCO)c3)ncc2C)cc1.CCC[C@H](N)C#N.Cc1ccc(S(=O)(=O)O)cc1.Cc1cnc(Nc2cnn(CCO)c2)nc1-c1ccc(C(=O)O)cc1.

What is the InChIKey of (2S)-2-aminopentanenitrile;4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-2-[2-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-oxoethyl]pentanenitrile;4-methylbenzenesulfonic acid?

The InChIKey is BPTROTZMUDWZIZ-TXEDNJLOSA-N. The full InChI is InChI=1S/C23H26N6O2.C17H17N5O3.C7H8O3S.C5H10N2/c1-3-4-17(12-24)11-21(31)18-5-7-19(8-6-18)22-16(2)13-25-23(28-22)27-20-14-26-29(15-20)9-10-30;1-11-8-18-17(20-14-9-19-22(10-14)6-7-23)21-15(11)12-2-4-13(5-3-12)16(24)25;1-6-2-4-7(5-3-6)11(8,9)10;1-2-3-5(7)4-6/h5-8,13-15,17,30H,3-4,9-11H2,1-2H3,(H,25,27,28);2-5,8-10,23H,6-7H2,1H3,(H,24,25)(H,18,20,21);2-5H,1H3,(H,8,9,10);5H,2-3,7H2,1H3/t17-;;;5-/m1..0/s1.

What are the key properties of (2S)-2-aminopentanenitrile;4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-2-[2-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-oxoethyl]pentanenitrile;4-methylbenzenesulfonic acid?

(2S)-2-aminopentanenitrile;4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-2-[2-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-oxoethyl]pentanenitrile;4-methylbenzenesulfonic acid has a molecular weight of 1028.21 g/mol, XLogP of 7.86, 19 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-aminopentanenitrile;4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-2-[2-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-oxoethyl]pentanenitrile;4-methylbenzenesulfonic acid is sourced from PubChem (CID 167602931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).