(2S)-2-aminopropanenitrile;5-[2-[[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]pyridine-2-carboxylic acid;(2R)-4-[5-[2-[[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-2-pyridinyl]-2-methyl-4-oxobutanenitrile;4-methylbenzenesulfonic acid

C60H69N17O8S — CID 167548796

IUPAC(2S)-2-aminopropanenitrile;5-[2-[[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]pyridine-2-carboxylic acid;(2R)-4-[5-[2-[[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-2-pyridinyl]-2-methyl-4-oxobutanenitrile;4-methylbenzenesulfonic acid
SMILESC[C@H](N)C#N.Cc1ccc(S(=O)(=O)O)cc1.Cc1cnc(Nc2cnn(C3CCN(C(=O)C4CC4)CC3)c2)nc1-c1ccc(C(=O)C[C@@H](C)C#N)nc1.Cc1cnc(Nc2cnn(C3CCN(C(=O)C4CC4)CC3)c2)nc1-c1ccc(C(=O)O)nc1
InChIInChI=1S/C27H30N8O2.C23H25N7O3.C7H8O3S.C3H6N2/c1-17(12-28)11-24(36)23-6-5-20(14-29-23)25-18(2)13-30-27(33-25)32-21-15-31-35(16-21)22-7-9-34(10-8-22)26(37)19-3-4-19;1-14-10-25-23(28-20(14)16-4-5-19(22(32)33)24-11-16)27-17-12-26-30(13-17)18-6-8-29(9-7-18)21(31)15-2-3-15;1-6-2-4-7(5-3-6)11(8,9)10;1-3(5)2-4/h5-6,13-17,19,22H,3-4,7-11H2,1-2H3,(H,30,32,33);4-5,10-13,15,18H,2-3,6-9H2,1H3,(H,32,33)(H,25,27,28);2-5H,1H3,(H,8,9,10);3H,5H2,1H3/t17-;;;3-/m1..0/s1
InChIKeyVAYPWUCITDMOHT-NIMNLPGASA-N
MW1188.39 g/mol
LogP8.25
Rot. Bonds15

About (2S)-2-aminopropanenitrile;5-[2-[[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]pyridine-2-carboxylic acid;(2R)-4-[5-[2-[[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-2-pyridinyl]-2-methyl-4-oxobutanenitrile;4-methylbenzenesulfonic acid

(2S)-2-aminopropanenitrile;5-[2-[[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]pyridine-2-carboxylic acid;(2R)-4-[5-[2-[[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-2-pyridinyl]-2-methyl-4-oxobutanenitrile;4-methylbenzenesulfonic acid (PubChem CID 167548796) has the molecular formula C60H69N17O8S and a molecular weight of 1188.39 g/mol. Its IUPAC name is (2S)-2-aminopropanenitrile;5-[2-[[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]pyridine-2-carboxylic acid;(2R)-4-[5-[2-[[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-2-pyridinyl]-2-methyl-4-oxobutanenitrile;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name(2S)-2-aminopropanenitrile;5-[2-[[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]pyridine-2-carboxylic acid;(2R)-4-[5-[2-[[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-2-pyridinyl]-2-methyl-4-oxobutanenitrile;4-methylbenzenesulfonic acid
PubChem CID167548796
Molecular FormulaC60H69N17O8S
Molecular Weight1188.39 g/mol
Exact Mass1187.52
IUPAC Name(2S)-2-aminopropanenitrile;5-[2-[[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]pyridine-2-carboxylic acid;(2R)-4-[5-[2-[[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-2-pyridinyl]-2-methyl-4-oxobutanenitrile;4-methylbenzenesulfonic acid
SMILESC[C@H](N)C#N.Cc1ccc(S(=O)(=O)O)cc1.Cc1cnc(Nc2cnn(C3CCN(C(=O)C4CC4)CC3)c2)nc1-c1ccc(C(=O)C[C@@H](C)C#N)nc1.Cc1cnc(Nc2cnn(C3CCN(C(=O)C4CC4)CC3)c2)nc1-c1ccc(C(=O)O)nc1
InChIInChI=1S/C27H30N8O2.C23H25N7O3.C7H8O3S.C3H6N2/c1-17(12-28)11-24(36)23-6-5-20(14-29-23)25-18(2)13-30-27(33-25)32-21-15-31-35(16-21)22-7-9-34(10-8-22)26(37)19-3-4-19;1-14-10-25-23(28-20(14)16-4-5-19(22(32)33)24-11-16)27-17-12-26-30(13-17)18-6-8-29(9-7-18)21(31)15-2-3-15;1-6-2-4-7(5-3-6)11(8,9)10;1-3(5)2-4/h5-6,13-17,19,22H,3-4,7-11H2,1-2H3,(H,30,32,33);4-5,10-13,15,18H,2-3,6-9H2,1H3,(H,32,33)(H,25,27,28);2-5H,1H3,(H,8,9,10);3H,5H2,1H3/t17-;;;3-/m1..0/s1
InChIKeyVAYPWUCITDMOHT-NIMNLPGASA-N
XLogP8.25
TPSA360.00 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds15
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001188.39
LogP ≤ 58.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze (2S)-2-aminopropanenitrile;5-[2-[[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]pyridine-2-carboxylic acid;(2R)-4-[5-[2-[[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-2-pyridinyl]-2-methyl-4-oxobutanenitrile;4-methylbenzenesulfonic acid with MolForge

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Launch Full Analysis

Related Compounds

2-amino-6-propan-2-ylpyrimidine-4-carboxamide;N-benzyl-4-propan-2-ylpyridin-2-amine;N-cyclopropyl-4-propan-2-ylpyridin-2-amine;N,N-dimethyl-4-propan-2-ylpyridin-2-amine;bis(2-ethyl-4-propan-2-ylpyridine);2-methyl-4-propan-2-ylpyridine;2-methyl-6-propan-2-ylpyrimidin-4-amine;4-methyl-6-propan-2-ylpyrimidin-2-amine;3-propan-2-ylbenzenesulfonamide;4-propan-2-yl-2-pyrazol-1-ylpyridine;4-propan-2-ylpyridine;4-propan-2-ylpyridine-2-carbonitrile;4-propan-2-yl-1H-pyridin-2-one;(4-propan-2-yl-2-pyridinyl)methanol;1-(4-propan-2-yl-2-pyridinyl)propan-2-one;5-propan-2-ylpyrimidine;3-propan-2-yl-5-(trifluoromethyl)pyridine
CID 160382505
(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
3-[6-[1-[(6-Acetyl-2-pyridinyl)methyl]triazol-4-yl]-2-aminopyrimidin-4-yl]benzonitrile;6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylic acid;3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(piperidine-1-carbonyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;1-[6-(azidomethyl)-2-pyridinyl]ethanone;bis(carbon dioxide);4-methylpiperidine
CID 157591104
3-[6-[1-[(6-Acetyl-2-pyridinyl)methyl]triazol-4-yl]-2-aminopyrimidin-4-yl]benzonitrile;6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylic acid;3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(piperidine-1-carbonyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;1-[6-(azidomethyl)-2-pyridinyl]ethanone;bis(carbon dioxide);methane;4-methylpiperidine
CID 158062706
2-amino-1-(4-propan-2-ylpiperidin-1-yl)ethanone;tert-butyl N-[2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]carbamate;N,N-dimethyl-4-propan-2-ylpiperidine-1-sulfonamide;1-methylsulfonyl-4-propan-2-ylpiperidine;4-propan-2-ylbenzamide;4-propan-2-ylbenzoic acid;1-(4-propan-2-ylpiperidin-1-yl)ethanone;4-(4-propan-2-ylpyrazol-1-yl)piperidine;2-propan-2-ylpyridine;5-propan-2-ylpyrimidin-2-amine;1-propan-2-ylpyrrole
CID 158489624
(2S)-2-aminopentanenitrile;benzyl 4-[4-[[4-[4-[[(1S)-1-cyanobutyl]carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;N-[(1S)-1-cyanobutyl]-4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide;4-methylbenzenesulfonic acid;4-[5-methyl-2-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid
CID 167566105
(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
(2S)-2-aminopropanenitrile;4-[2-[[1-[(2S,6R)-2,6-dimethyloxan-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-[(2S,6R)-2,6-dimethyloxan-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;4-methylbenzenesulfonic acid;sulfane
CID 167589948
4-[5-chloro-2-[[1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;(2R)-4-[4-[5-chloro-2-[[1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;hydroxylamine;(2S)-2-(4-methylphenyl)sulfonylpropanenitrile
CID 167591354
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminopropanenitrile;5-[2-[[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]pyridine-2-carboxylic acid;(2R)-4-[5-[2-[[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-2-pyridinyl]-2-methyl-4-oxobutanenitrile;4-methylbenzenesulfonic acid?
The IUPAC name of (2S)-2-aminopropanenitrile;5-[2-[[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]pyridine-2-carboxylic acid;(2R)-4-[5-[2-[[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-2-pyridinyl]-2-methyl-4-oxobutanenitrile;4-methylbenzenesulfonic acid (CID 167548796) is (2S)-2-aminopropanenitrile;5-[2-[[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]pyridine-2-carboxylic acid;(2R)-4-[5-[2-[[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-2-pyridinyl]-2-methyl-4-oxobutanenitrile;4-methylbenzenesulfonic acid.
What is the SMILES notation for (2S)-2-aminopropanenitrile;5-[2-[[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]pyridine-2-carboxylic acid;(2R)-4-[5-[2-[[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-2-pyridinyl]-2-methyl-4-oxobutanenitrile;4-methylbenzenesulfonic acid?
The canonical SMILES for (2S)-2-aminopropanenitrile;5-[2-[[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]pyridine-2-carboxylic acid;(2R)-4-[5-[2-[[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-2-pyridinyl]-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)C4CC4)CC3)c2)nc1-c1ccc(C(=O)C[C@@H](C)C#N)nc1.Cc1cnc(Nc2cnn(C3CCN(C(=O)C4CC4)CC3)c2)nc1-c1ccc(C(=O)O)nc1.
What is the InChIKey of (2S)-2-aminopropanenitrile;5-[2-[[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]pyridine-2-carboxylic acid;(2R)-4-[5-[2-[[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-2-pyridinyl]-2-methyl-4-oxobutanenitrile;4-methylbenzenesulfonic acid?
The InChIKey is VAYPWUCITDMOHT-NIMNLPGASA-N. The full InChI is InChI=1S/C27H30N8O2.C23H25N7O3.C7H8O3S.C3H6N2/c1-17(12-28)11-24(36)23-6-5-20(14-29-23)25-18(2)13-30-27(33-25)32-21-15-31-35(16-21)22-7-9-34(10-8-22)26(37)19-3-4-19;1-14-10-25-23(28-20(14)16-4-5-19(22(32)33)24-11-16)27-17-12-26-30(13-17)18-6-8-29(9-7-18)21(31)15-2-3-15;1-6-2-4-7(5-3-6)11(8,9)10;1-3(5)2-4/h5-6,13-17,19,22H,3-4,7-11H2,1-2H3,(H,30,32,33);4-5,10-13,15,18H,2-3,6-9H2,1H3,(H,32,33)(H,25,27,28);2-5H,1H3,(H,8,9,10);3H,5H2,1H3/t17-;;;3-/m1..0/s1.
What are the key properties of (2S)-2-aminopropanenitrile;5-[2-[[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]pyridine-2-carboxylic acid;(2R)-4-[5-[2-[[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-2-pyridinyl]-2-methyl-4-oxobutanenitrile;4-methylbenzenesulfonic acid?
(2S)-2-aminopropanenitrile;5-[2-[[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]pyridine-2-carboxylic acid;(2R)-4-[5-[2-[[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-2-pyridinyl]-2-methyl-4-oxobutanenitrile;4-methylbenzenesulfonic acid has a molecular weight of 1188.39 g/mol, XLogP of 8.25, 15 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminopropanenitrile;5-[2-[[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]pyridine-2-carboxylic acid;(2R)-4-[5-[2-[[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-2-pyridinyl]-2-methyl-4-oxobutanenitrile;4-methylbenzenesulfonic acid is sourced from PubChem (CID 167548796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).