(2S)-2-aminopropanenitrile;4-[2-[[1-(cyanomethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-(cyanomethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;methane;4-methylbenzenesulfonic acid

C47H45F2N15O6S — CID 167597703

About (2S)-2-aminopropanenitrile;4-[2-[[1-(cyanomethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-(cyanomethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;methane;4-methylbenzenesulfonic acid

(2S)-2-aminopropanenitrile;4-[2-[[1-(cyanomethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-(cyanomethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;methane;4-methylbenzenesulfonic acid (PubChem CID 167597703) has the molecular formula C47H45F2N15O6S and a molecular weight of 986.04 g/mol. Its IUPAC name is (2S)-2-aminopropanenitrile;4-[2-[[1-(cyanomethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-(cyanomethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;methane;4-methylbenzenesulfonic acid.

Molecular Properties

• Compound Name: (2S)-2-aminopropanenitrile;4-[2-[[1-(cyanomethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-(cyanomethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;methane;4-methylbenzenesulfonic acid
• PubChem CID: 167597703
• Molecular Formula: C47H45F2N15O6S
• Molecular Weight: 986.04 g/mol
• Exact Mass: 985.34
• IUPAC Name: (2S)-2-aminopropanenitrile;4-[2-[[1-(cyanomethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-(cyanomethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;methane;4-methylbenzenesulfonic acid
• SMILES: C.CC(C#N)CC(=O)c1ccc(-c2nc(Nc3cnn(CC#N)c3)ncc2F)cc1.C[C@H](N)C#N.Cc1ccc(S(=O)(=O)O)cc1.N#CCn1cc(Nc2ncc(F)c(-c3ccc(C(=O)O)cc3)n2)cn1
• InChI: InChI=1S/C20H16FN7O.C16H11FN6O2.C7H8O3S.C3H6N2.CH4/c1-13(9-23)8-18(29)14-2-4-15(5-3-14)19-17(21)11-24-20(27-19)26-16-10-25-28(12-16)7-6-22;17-13-8-19-16(21-12-7-20-23(9-12)6-5-18)22-14(13)10-1-3-11(4-2-10)15(24)25;1-6-2-4-7(5-3-6)11(8,9)10;1-3(5)2-4;/h2-5,10-13H,7-8H2,1H3,(H,24,26,27);1-4,7-9H,6H2,(H,24,25)(H,19,21,22);2-5H,1H3,(H,8,9,10);3H,5H2,1H3;1H4/t;;;3-;/m...0./s1
• InChIKey: QPRAMDYFHGBFRE-VFUOZFPWSA-N
• XLogP: 7.66
• TPSA: 341.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	986.04
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	5
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-aminopropanenitrile;4-[2-[[1-(cyanomethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-(cyanomethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;methane;4-methylbenzenesulfonic acid?

The IUPAC name of (2S)-2-aminopropanenitrile;4-[2-[[1-(cyanomethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-(cyanomethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;methane;4-methylbenzenesulfonic acid (CID 167597703) is (2S)-2-aminopropanenitrile;4-[2-[[1-(cyanomethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-(cyanomethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;methane;4-methylbenzenesulfonic acid.

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

The canonical SMILES for (2S)-2-aminopropanenitrile;4-[2-[[1-(cyanomethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-(cyanomethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;methane;4-methylbenzenesulfonic acid is C.CC(C#N)CC(=O)c1ccc(-c2nc(Nc3cnn(CC#N)c3)ncc2F)cc1.C[C@H](N)C#N.Cc1ccc(S(=O)(=O)O)cc1.N#CCn1cc(Nc2ncc(F)c(-c3ccc(C(=O)O)cc3)n2)cn1.

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

The InChIKey is QPRAMDYFHGBFRE-VFUOZFPWSA-N. The full InChI is InChI=1S/C20H16FN7O.C16H11FN6O2.C7H8O3S.C3H6N2.CH4/c1-13(9-23)8-18(29)14-2-4-15(5-3-14)19-17(21)11-24-20(27-19)26-16-10-25-28(12-16)7-6-22;17-13-8-19-16(21-12-7-20-23(9-12)6-5-18)22-14(13)10-1-3-11(4-2-10)15(24)25;1-6-2-4-7(5-3-6)11(8,9)10;1-3(5)2-4;/h2-5,10-13H,7-8H2,1H3,(H,24,26,27);1-4,7-9H,6H2,(H,24,25)(H,19,21,22);2-5H,1H3,(H,8,9,10);3H,5H2,1H3;1H4/t;;;3-;/m...0./s1.

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

(2S)-2-aminopropanenitrile;4-[2-[[1-(cyanomethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-(cyanomethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;methane;4-methylbenzenesulfonic acid has a molecular weight of 986.04 g/mol, XLogP of 7.66, 13 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-aminopropanenitrile;4-[2-[[1-(cyanomethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-(cyanomethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;methane;4-methylbenzenesulfonic acid is sourced from PubChem (CID 167597703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).