(2S)-2-aminopropanenitrile;4-[2-[[1-[1-(1-hydroxycyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-[1-(1-hydroxycyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;4-methylbenzenesulfonic acid

C62H71N15O10S — CID 167603402

About (2S)-2-aminopropanenitrile;4-[2-[[1-[1-(1-hydroxycyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-[1-(1-hydroxycyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;4-methylbenzenesulfonic acid

(2S)-2-aminopropanenitrile;4-[2-[[1-[1-(1-hydroxycyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-[1-(1-hydroxycyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;4-methylbenzenesulfonic acid (PubChem CID 167603402) has the molecular formula C62H71N15O10S and a molecular weight of 1218.41 g/mol. Its IUPAC name is (2S)-2-aminopropanenitrile;4-[2-[[1-[1-(1-hydroxycyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-[1-(1-hydroxycyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;4-methylbenzenesulfonic acid.

Molecular Properties

• Compound Name: (2S)-2-aminopropanenitrile;4-[2-[[1-[1-(1-hydroxycyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-[1-(1-hydroxycyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;4-methylbenzenesulfonic acid
• PubChem CID: 167603402
• Molecular Formula: C62H71N15O10S
• Molecular Weight: 1218.41 g/mol
• Exact Mass: 1217.52
• IUPAC Name: (2S)-2-aminopropanenitrile;4-[2-[[1-[1-(1-hydroxycyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-[1-(1-hydroxycyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;4-methylbenzenesulfonic acid
• SMILES: C[C@H](N)C#N.Cc1ccc(S(=O)(=O)O)cc1.Cc1cnc(Nc2cnn(C3CCN(C(=O)C4(O)CC4)CC3)c2)nc1-c1ccc(C(=O)C[C@@H](C)C#N)cc1.Cc1cnc(Nc2cnn(C3CCN(C(=O)C4(O)CC4)CC3)c2)nc1-c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C28H31N7O3.C24H26N6O4.C7H8O3S.C3H6N2/c1-18(14-29)13-24(36)20-3-5-21(6-4-20)25-19(2)15-30-27(33-25)32-22-16-31-35(17-22)23-7-11-34(12-8-23)26(37)28(38)9-10-28;1-15-12-25-23(28-20(15)16-2-4-17(5-3-16)21(31)32)27-18-13-26-30(14-18)19-6-10-29(11-7-19)22(33)24(34)8-9-24;1-6-2-4-7(5-3-6)11(8,9)10;1-3(5)2-4/h3-6,15-18,23,38H,7-13H2,1-2H3,(H,30,32,33);2-5,12-14,19,34H,6-11H2,1H3,(H,31,32)(H,25,27,28);2-5H,1H3,(H,8,9,10);3H,5H2,1H3/t18-;;;3-/m1..0/s1
• InChIKey: BNXATXYVHGBAAG-RZSNVIKUSA-N
• XLogP: 7.69
• TPSA: 374.68 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1218.41
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminopropanenitrile;4-[2-[[1-[1-(1-hydroxycyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-[1-(1-hydroxycyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;4-methylbenzenesulfonic acid?

The IUPAC name of (2S)-2-aminopropanenitrile;4-[2-[[1-[1-(1-hydroxycyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-[1-(1-hydroxycyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;4-methylbenzenesulfonic acid (CID 167603402) is (2S)-2-aminopropanenitrile;4-[2-[[1-[1-(1-hydroxycyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-[1-(1-hydroxycyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;4-methylbenzenesulfonic acid.

What is the SMILES notation for (2S)-2-aminopropanenitrile;4-[2-[[1-[1-(1-hydroxycyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-[1-(1-hydroxycyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;4-methylbenzenesulfonic acid?

The canonical SMILES for (2S)-2-aminopropanenitrile;4-[2-[[1-[1-(1-hydroxycyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-[1-(1-hydroxycyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;4-methylbenzenesulfonic acid is C[C@H](N)C#N.Cc1ccc(S(=O)(=O)O)cc1.Cc1cnc(Nc2cnn(C3CCN(C(=O)C4(O)CC4)CC3)c2)nc1-c1ccc(C(=O)C[C@@H](C)C#N)cc1.Cc1cnc(Nc2cnn(C3CCN(C(=O)C4(O)CC4)CC3)c2)nc1-c1ccc(C(=O)O)cc1.

What is the InChIKey of (2S)-2-aminopropanenitrile;4-[2-[[1-[1-(1-hydroxycyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-[1-(1-hydroxycyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;4-methylbenzenesulfonic acid?

The InChIKey is BNXATXYVHGBAAG-RZSNVIKUSA-N. The full InChI is InChI=1S/C28H31N7O3.C24H26N6O4.C7H8O3S.C3H6N2/c1-18(14-29)13-24(36)20-3-5-21(6-4-20)25-19(2)15-30-27(33-25)32-22-16-31-35(17-22)23-7-11-34(12-8-23)26(37)28(38)9-10-28;1-15-12-25-23(28-20(15)16-2-4-17(5-3-16)21(31)32)27-18-13-26-30(14-18)19-6-10-29(11-7-19)22(33)24(34)8-9-24;1-6-2-4-7(5-3-6)11(8,9)10;1-3(5)2-4/h3-6,15-18,23,38H,7-13H2,1-2H3,(H,30,32,33);2-5,12-14,19,34H,6-11H2,1H3,(H,31,32)(H,25,27,28);2-5H,1H3,(H,8,9,10);3H,5H2,1H3/t18-;;;3-/m1..0/s1.

What are the key properties of (2S)-2-aminopropanenitrile;4-[2-[[1-[1-(1-hydroxycyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-[1-(1-hydroxycyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;4-methylbenzenesulfonic acid?

(2S)-2-aminopropanenitrile;4-[2-[[1-[1-(1-hydroxycyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-[1-(1-hydroxycyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;4-methylbenzenesulfonic acid has a molecular weight of 1218.41 g/mol, XLogP of 7.69, 15 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-aminopropanenitrile;4-[2-[[1-[1-(1-hydroxycyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-[1-(1-hydroxycyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;4-methylbenzenesulfonic acid is sourced from PubChem (CID 167603402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).