(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

C58H73N13O8S3 — CID 167589948

IUPAC(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
SMILESC[C@H](N)C#N.Cc1ccc(S(=O)(=O)O)cc1.Cc1cnc(Nc2cnn(C3C[C@@H](C)O[C@@H](C)C3)c2)nc1-c1ccc(C(=O)CC(C)C#N)cc1.Cc1cnc(Nc2cnn(C3C[C@@H](C)O[C@@H](C)C3)c2)nc1-c1ccc(C(=O)O)cc1.S.S
InChIInChI=1S/C26H30N6O2.C22H25N5O3.C7H8O3S.C3H6N2.2H2S/c1-16(12-27)9-24(33)20-5-7-21(8-6-20)25-17(2)13-28-26(31-25)30-22-14-29-32(15-22)23-10-18(3)34-19(4)11-23;1-13-10-23-22(26-20(13)16-4-6-17(7-5-16)21(28)29)25-18-11-24-27(12-18)19-8-14(2)30-15(3)9-19;1-6-2-4-7(5-3-6)11(8,9)10;1-3(5)2-4;;/h5-8,13-16,18-19,23H,9-11H2,1-4H3,(H,28,30,31);4-7,10-12,14-15,19H,8-9H2,1-3H3,(H,28,29)(H,23,25,26);2-5H,1H3,(H,8,9,10);3H,5H2,1H3;2*1H2/t16?,18-,19+,23?;14-,15+,19?;;3-;;/m...0../s1
InChIKeyBIVUEGSNOZVAHA-JDCMZPBJSA-N
MW1176.51 g/mol
LogP10.80
Rot. Bonds13

About (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

(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 (PubChem CID 167589948) has the molecular formula C58H73N13O8S3 and a molecular weight of 1176.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167589948
Molecular FormulaC58H73N13O8S3
Molecular Weight1176.51 g/mol
Exact Mass1175.49
IUPAC Name(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
SMILESC[C@H](N)C#N.Cc1ccc(S(=O)(=O)O)cc1.Cc1cnc(Nc2cnn(C3C[C@@H](C)O[C@@H](C)C3)c2)nc1-c1ccc(C(=O)CC(C)C#N)cc1.Cc1cnc(Nc2cnn(C3C[C@@H](C)O[C@@H](C)C3)c2)nc1-c1ccc(C(=O)O)cc1.S.S
InChIInChI=1S/C26H30N6O2.C22H25N5O3.C7H8O3S.C3H6N2.2H2S/c1-16(12-27)9-24(33)20-5-7-21(8-6-20)25-17(2)13-28-26(31-25)30-22-14-29-32(15-22)23-10-18(3)34-19(4)11-23;1-13-10-23-22(26-20(13)16-4-6-17(7-5-16)21(28)29)25-18-11-24-27(12-18)19-8-14(2)30-15(3)9-19;1-6-2-4-7(5-3-6)11(8,9)10;1-3(5)2-4;;/h5-8,13-16,18-19,23H,9-11H2,1-4H3,(H,28,30,31);4-7,10-12,14-15,19H,8-9H2,1-3H3,(H,28,29)(H,23,25,26);2-5H,1H3,(H,8,9,10);3H,5H2,1H3;2*1H2/t16?,18-,19+,23?;14-,15+,19?;;3-;;/m...0../s1
InChIKeyBIVUEGSNOZVAHA-JDCMZPBJSA-N
XLogP10.80
TPSA312.06 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds13
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001176.51
LogP ≤ 510.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)benzamide;2,2,2-trifluoroethanamine
CID 167531775
(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
deuterio(fluoro)methane;4-[2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile
CID 167663047
4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(3,3,3-trifluoropropyl)benzamide;3,3,3-trifluoropropan-1-amine
CID 167676982
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-aminobutanenitrile;4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]phenyl]-2-ethyl-4-oxobutanenitrile
CID 167542457
2-Methoxyethanamine;4-methoxy-1-[4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]butan-1-one;4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid
CID 167548534
(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
(2S)-2-amino-2-cyclopropylacetonitrile;(2S)-2-cyclopropyl-4-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxobutanenitrile;4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid
CID 167554525
(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
lithium;4-[2-[[1-(1-acetylazetidin-3-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-(1-acetylazetidin-3-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;4-[2-[[1-(azetidin-3-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2S)-2-hydroxypropanenitrile;methane;methyl 4-[2-[[1-(azetidin-3-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;4-methylbenzenesulfonamide;hydroxide;hydrate
CID 167569482
Lithium;1-(aminomethyl)cyclopropane-1-carbonitrile;methane;methanesulfonyl chloride;methyl 4-[5-methyl-2-[[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;1-[3-[4-[5-methyl-2-[[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-3-oxopropyl]cyclopropane-1-carbonitrile;hydroxide;hydrate
CID 167570606

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](N)C#N.Cc1ccc(S(=O)(=O)O)cc1.Cc1cnc(Nc2cnn(C3C[C@@H](C)O[C@@H](C)C3)c2)nc1-c1ccc(C(=O)CC(C)C#N)cc1.Cc1cnc(Nc2cnn(C3C[C@@H](C)O[C@@H](C)C3)c2)nc1-c1ccc(C(=O)O)cc1.S.S.
What is the InChIKey of (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?
The InChIKey is BIVUEGSNOZVAHA-JDCMZPBJSA-N. The full InChI is InChI=1S/C26H30N6O2.C22H25N5O3.C7H8O3S.C3H6N2.2H2S/c1-16(12-27)9-24(33)20-5-7-21(8-6-20)25-17(2)13-28-26(31-25)30-22-14-29-32(15-22)23-10-18(3)34-19(4)11-23;1-13-10-23-22(26-20(13)16-4-6-17(7-5-16)21(28)29)25-18-11-24-27(12-18)19-8-14(2)30-15(3)9-19;1-6-2-4-7(5-3-6)11(8,9)10;1-3(5)2-4;;/h5-8,13-16,18-19,23H,9-11H2,1-4H3,(H,28,30,31);4-7,10-12,14-15,19H,8-9H2,1-3H3,(H,28,29)(H,23,25,26);2-5H,1H3,(H,8,9,10);3H,5H2,1H3;2*1H2/t16?,18-,19+,23?;14-,15+,19?;;3-;;/m...0../s1.
What are the key properties of (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?
(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 has a molecular weight of 1176.51 g/mol, XLogP of 10.80, 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-[(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 is sourced from PubChem (CID 167589948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).