(2S)-2-aminopropanenitrile;4-[2-[[1-(3,3-difluorocyclobutyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-(3,3-difluorocyclobutyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;4-methylbenzenesulfonic acid

C52H53F4N13O6S — CID 167579269

About (2S)-2-aminopropanenitrile;4-[2-[[1-(3,3-difluorocyclobutyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-(3,3-difluorocyclobutyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;4-methylbenzenesulfonic acid

(2S)-2-aminopropanenitrile;4-[2-[[1-(3,3-difluorocyclobutyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-(3,3-difluorocyclobutyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;4-methylbenzenesulfonic acid (PubChem CID 167579269) has the molecular formula C52H53F4N13O6S and a molecular weight of 1064.14 g/mol. Its IUPAC name is (2S)-2-aminopropanenitrile;4-[2-[[1-(3,3-difluorocyclobutyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-(3,3-difluorocyclobutyl)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-(3,3-difluorocyclobutyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-(3,3-difluorocyclobutyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;4-methylbenzenesulfonic acid
• PubChem CID: 167579269
• Molecular Formula: C52H53F4N13O6S
• Molecular Weight: 1064.14 g/mol
• Exact Mass: 1063.39
• IUPAC Name: (2S)-2-aminopropanenitrile;4-[2-[[1-(3,3-difluorocyclobutyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-(3,3-difluorocyclobutyl)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(C3CC(F)(F)C3)c2)nc1-c1ccc(C(=O)CC(C)C#N)cc1.Cc1cnc(Nc2cnn(C3CC(F)(F)C3)c2)nc1-c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C23H22F2N6O.C19H17F2N5O2.C7H8O3S.C3H6N2/c1-14(10-26)7-20(32)16-3-5-17(6-4-16)21-15(2)11-27-22(30-21)29-18-12-28-31(13-18)19-8-23(24,25)9-19;1-11-8-22-18(25-16(11)12-2-4-13(5-3-12)17(27)28)24-14-9-23-26(10-14)15-6-19(20,21)7-15;1-6-2-4-7(5-3-6)11(8,9)10;1-3(5)2-4/h3-6,11-14,19H,7-9H2,1-2H3,(H,27,29,30);2-5,8-10,15H,6-7H2,1H3,(H,27,28)(H,22,24,25);2-5H,1H3,(H,8,9,10);3H,5H2,1H3/t;;;3-/m...0/s1
• InChIKey: SCZWYWCUDLXSRH-YKTQTYKLSA-N
• XLogP: 10.25
• TPSA: 293.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1064.14
LogP ≤ 5	10.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

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-(3,3-difluorocyclobutyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-(3,3-difluorocyclobutyl)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-(3,3-difluorocyclobutyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-(3,3-difluorocyclobutyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;4-methylbenzenesulfonic acid (CID 167579269) is (2S)-2-aminopropanenitrile;4-[2-[[1-(3,3-difluorocyclobutyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-(3,3-difluorocyclobutyl)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-(3,3-difluorocyclobutyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-(3,3-difluorocyclobutyl)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-(3,3-difluorocyclobutyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-(3,3-difluorocyclobutyl)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(C3CC(F)(F)C3)c2)nc1-c1ccc(C(=O)CC(C)C#N)cc1.Cc1cnc(Nc2cnn(C3CC(F)(F)C3)c2)nc1-c1ccc(C(=O)O)cc1.

What is the InChIKey of (2S)-2-aminopropanenitrile;4-[2-[[1-(3,3-difluorocyclobutyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-(3,3-difluorocyclobutyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;4-methylbenzenesulfonic acid?

The InChIKey is SCZWYWCUDLXSRH-YKTQTYKLSA-N. The full InChI is InChI=1S/C23H22F2N6O.C19H17F2N5O2.C7H8O3S.C3H6N2/c1-14(10-26)7-20(32)16-3-5-17(6-4-16)21-15(2)11-27-22(30-21)29-18-12-28-31(13-18)19-8-23(24,25)9-19;1-11-8-22-18(25-16(11)12-2-4-13(5-3-12)17(27)28)24-14-9-23-26(10-14)15-6-19(20,21)7-15;1-6-2-4-7(5-3-6)11(8,9)10;1-3(5)2-4/h3-6,11-14,19H,7-9H2,1-2H3,(H,27,29,30);2-5,8-10,15H,6-7H2,1H3,(H,27,28)(H,22,24,25);2-5H,1H3,(H,8,9,10);3H,5H2,1H3/t;;;3-/m...0/s1.

What are the key properties of (2S)-2-aminopropanenitrile;4-[2-[[1-(3,3-difluorocyclobutyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-(3,3-difluorocyclobutyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;4-methylbenzenesulfonic acid?

(2S)-2-aminopropanenitrile;4-[2-[[1-(3,3-difluorocyclobutyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-(3,3-difluorocyclobutyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;4-methylbenzenesulfonic acid has a molecular weight of 1064.14 g/mol, XLogP of 10.25, 13 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-aminopropanenitrile;4-[2-[[1-(3,3-difluorocyclobutyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-(3,3-difluorocyclobutyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;4-methylbenzenesulfonic acid is sourced from PubChem (CID 167579269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).