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

C63H81N15O10S2 — CID 167585932

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

(2S)-2-aminopropanenitrile;4-[2-[[1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;methane;4-methylbenzenesulfonic acid;sulfane (PubChem CID 167585932) has the molecular formula C63H81N15O10S2 and a molecular weight of 1272.57 g/mol. Its IUPAC name is (2S)-2-aminopropanenitrile;4-[2-[[1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;methane;4-methylbenzenesulfonic acid;sulfane.

Molecular Properties

• Compound Name: (2S)-2-aminopropanenitrile;4-[2-[[1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;methane;4-methylbenzenesulfonic acid;sulfane
• PubChem CID: 167585932
• Molecular Formula: C63H81N15O10S2
• Molecular Weight: 1272.57 g/mol
• Exact Mass: 1271.57
• IUPAC Name: (2S)-2-aminopropanenitrile;4-[2-[[1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;methane;4-methylbenzenesulfonic acid;sulfane
• SMILES: C.C[C@H](N)C#N.Cc1ccc(S(=O)(=O)O)cc1.Cc1cnc(Nc2cnn(C3CCN(C(=O)C(C)(C)O)CC3)c2)nc1-c1ccc(C(=O)C[C@@H](C)C#N)cc1.Cc1cnc(Nc2cnn(C3CCN(C(=O)C(C)(C)O)CC3)c2)nc1-c1ccc(C(=O)O)cc1.S
• InChI: InChI=1S/C28H33N7O3.C24H28N6O4.C7H8O3S.C3H6N2.CH4.H2S/c1-18(14-29)13-24(36)20-5-7-21(8-6-20)25-19(2)15-30-27(33-25)32-22-16-31-35(17-22)23-9-11-34(12-10-23)26(37)28(3,4)38;1-15-12-25-23(28-20(15)16-4-6-17(7-5-16)21(31)32)27-18-13-26-30(14-18)19-8-10-29(11-9-19)22(33)24(2,3)34;1-6-2-4-7(5-3-6)11(8,9)10;1-3(5)2-4;;/h5-8,15-18,23,38H,9-13H2,1-4H3,(H,30,32,33);4-7,12-14,19,34H,8-11H2,1-3H3,(H,31,32)(H,25,27,28);2-5H,1H3,(H,8,9,10);3H,5H2,1H3;1H4;1H2/t18-;;;3-;;/m1..0../s1
• InChIKey: AVCDDLMWPUIOSU-YLRMYHKYSA-N
• XLogP: 8.93
• TPSA: 374.68 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1272.57
LogP ≤ 5	8.93
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-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;methane;4-methylbenzenesulfonic acid;sulfane?

The IUPAC name of (2S)-2-aminopropanenitrile;4-[2-[[1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;methane;4-methylbenzenesulfonic acid;sulfane (CID 167585932) is (2S)-2-aminopropanenitrile;4-[2-[[1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;methane;4-methylbenzenesulfonic acid;sulfane.

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

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

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

The InChIKey is AVCDDLMWPUIOSU-YLRMYHKYSA-N. The full InChI is InChI=1S/C28H33N7O3.C24H28N6O4.C7H8O3S.C3H6N2.CH4.H2S/c1-18(14-29)13-24(36)20-5-7-21(8-6-20)25-19(2)15-30-27(33-25)32-22-16-31-35(17-22)23-9-11-34(12-10-23)26(37)28(3,4)38;1-15-12-25-23(28-20(15)16-4-6-17(7-5-16)21(31)32)27-18-13-26-30(14-18)19-8-10-29(11-9-19)22(33)24(2,3)34;1-6-2-4-7(5-3-6)11(8,9)10;1-3(5)2-4;;/h5-8,15-18,23,38H,9-13H2,1-4H3,(H,30,32,33);4-7,12-14,19,34H,8-11H2,1-3H3,(H,31,32)(H,25,27,28);2-5H,1H3,(H,8,9,10);3H,5H2,1H3;1H4;1H2/t18-;;;3-;;/m1..0../s1.

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

(2S)-2-aminopropanenitrile;4-[2-[[1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;methane;4-methylbenzenesulfonic acid;sulfane has a molecular weight of 1272.57 g/mol, XLogP of 8.93, 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-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;methane;4-methylbenzenesulfonic acid;sulfane is sourced from PubChem (CID 167585932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).