(2S)-2-aminopropanenitrile;4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-[(1S)-1-cyanoethyl]-2,3,5,6-tetradeuteriobenzamide;4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,5,6-tetradeuteriobenzoic acid;methane;4-methylbenzenesulfonic acid;sulfane

C48H52Cl2N14O6S2 — CID 167691168

IUPAC(2S)-2-aminopropanenitrile;4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-[(1S)-1-cyanoethyl]-2,3,5,6-tetradeuteriobenzamide;4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,5,6-tetradeuteriobenzoic acid;methane;4-methylbenzenesulfonic acid;sulfane
SMILESC.C[C@H](N)C#N.Cc1ccc(S(=O)(=O)O)cc1.S.[2H]c1c([2H])c(-c2nc(Nc3cnn(C4CC4)c3)ncc2Cl)c([2H])c([2H])c1C(=O)N[C@@H](C)C#N.[2H]c1c([2H])c(-c2nc(Nc3cnn(C4CC4)c3)ncc2Cl)c([2H])c([2H])c1C(=O)O
InChIInChI=1S/C20H18ClN7O.C17H14ClN5O2.C7H8O3S.C3H6N2.CH4.H2S/c1-12(8-22)25-19(29)14-4-2-13(3-5-14)18-17(21)10-23-20(27-18)26-15-9-24-28(11-15)16-6-7-16;18-14-8-19-17(21-12-7-20-23(9-12)13-5-6-13)22-15(14)10-1-3-11(4-2-10)16(24)25;1-6-2-4-7(5-3-6)11(8,9)10;1-3(5)2-4;;/h2-5,9-12,16H,6-7H2,1H3,(H,25,29)(H,23,26,27);1-4,7-9,13H,5-6H2,(H,24,25)(H,19,21,22);2-5H,1H3,(H,8,9,10);3H,5H2,1H3;1H4;1H2/t12-;;;3-;;/m0..0../s1/i2D,3D,4D,5D;1D,2D,3D,4D;;;;
InChIKeyQYCIEUGXLUSMAU-COTDWSLQSA-N
MW1064.12 g/mol
LogP9.33
Rot. Bonds12

About (2S)-2-aminopropanenitrile;4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-[(1S)-1-cyanoethyl]-2,3,5,6-tetradeuteriobenzamide;4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,5,6-tetradeuteriobenzoic acid;methane;4-methylbenzenesulfonic acid;sulfane

(2S)-2-aminopropanenitrile;4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-[(1S)-1-cyanoethyl]-2,3,5,6-tetradeuteriobenzamide;4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,5,6-tetradeuteriobenzoic acid;methane;4-methylbenzenesulfonic acid;sulfane (PubChem CID 167691168) has the molecular formula C48H52Cl2N14O6S2 and a molecular weight of 1064.12 g/mol. Its IUPAC name is (2S)-2-aminopropanenitrile;4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-[(1S)-1-cyanoethyl]-2,3,5,6-tetradeuteriobenzamide;4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,5,6-tetradeuteriobenzoic acid;methane;4-methylbenzenesulfonic acid;sulfane.

Molecular Properties

Compound Name(2S)-2-aminopropanenitrile;4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-[(1S)-1-cyanoethyl]-2,3,5,6-tetradeuteriobenzamide;4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,5,6-tetradeuteriobenzoic acid;methane;4-methylbenzenesulfonic acid;sulfane
PubChem CID167691168
Molecular FormulaC48H52Cl2N14O6S2
Molecular Weight1064.12 g/mol
Exact Mass1062.35
IUPAC Name(2S)-2-aminopropanenitrile;4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-[(1S)-1-cyanoethyl]-2,3,5,6-tetradeuteriobenzamide;4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,5,6-tetradeuteriobenzoic acid;methane;4-methylbenzenesulfonic acid;sulfane
SMILESC.C[C@H](N)C#N.Cc1ccc(S(=O)(=O)O)cc1.S.[2H]c1c([2H])c(-c2nc(Nc3cnn(C4CC4)c3)ncc2Cl)c([2H])c([2H])c1C(=O)N[C@@H](C)C#N.[2H]c1c([2H])c(-c2nc(Nc3cnn(C4CC4)c3)ncc2Cl)c([2H])c([2H])c1C(=O)O
InChIInChI=1S/C20H18ClN7O.C17H14ClN5O2.C7H8O3S.C3H6N2.CH4.H2S/c1-12(8-22)25-19(29)14-4-2-13(3-5-14)18-17(21)10-23-20(27-18)26-15-9-24-28(11-15)16-6-7-16;18-14-8-19-17(21-12-7-20-23(9-12)13-5-6-13)22-15(14)10-1-3-11(4-2-10)16(24)25;1-6-2-4-7(5-3-6)11(8,9)10;1-3(5)2-4;;/h2-5,9-12,16H,6-7H2,1H3,(H,25,29)(H,23,26,27);1-4,7-9,13H,5-6H2,(H,24,25)(H,19,21,22);2-5H,1H3,(H,8,9,10);3H,5H2,1H3;1H4;1H2/t12-;;;3-;;/m0..0../s1/i2D,3D,4D,5D;1D,2D,3D,4D;;;;
InChIKeyQYCIEUGXLUSMAU-COTDWSLQSA-N
XLogP9.33
TPSA305.63 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001064.12
LogP ≤ 59.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze (2S)-2-aminopropanenitrile;4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-[(1S)-1-cyanoethyl]-2,3,5,6-tetradeuteriobenzamide;4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,5,6-tetradeuteriobenzoic acid;methane;4-methylbenzenesulfonic acid;sulfane with MolForge

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Related Compounds

(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
1-[4-(3-amino-5-chloro-2-pyridinyl)piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone;N-[5-chloro-2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-3-pyridinyl]-4-methylsulfonylbenzamide;4-methylsulfonylbenzoic acid
CID 160569041
(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
(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
4-[5-Chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid;5-[4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-2,2-dimethyl-5-oxopentanenitrile
CID 167555470
(2S)-2-aminobutanenitrile;4-[2-[[1-amino-3-(2,2,6,6-tetramethyloxan-4-yl)iminoprop-1-en-2-yl]amino]-5-chloropyrimidin-4-yl]-N-[(1S)-1-cyanopropyl]benzamide;4-[5-chloro-2-[[1-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;deuterio(fluoro)methane
CID 167559777
(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
3-Amino-2,2-dimethylpropanenitrile;4-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid;5-[4-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-2,2-dimethyl-5-oxopentanenitrile
CID 167566389
(2S)-2-aminobutanenitrile;4-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid;(2R)-4-[4-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-2-ethyl-4-oxobutanenitrile;methane
CID 167572723
1-(aminomethyl)cyclopropane-1-carbonitrile;N-[(1-isocyanocyclopropyl)methyl]-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide;4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid
CID 167576817
lithium;(2S)-2-aminopropanenitrile;4-[5-chloro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;(2R)-4-[4-[5-chloro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;4-methylbenzenesulfonic acid;methyl 4-[5-chloro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;methyl 4-(2,5-dichloropyrimidin-4-yl)benzoate;1-(oxan-4-yl)pyrazol-4-amine;hydroxide
CID 167581896
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminopropanenitrile;4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-[(1S)-1-cyanoethyl]-2,3,5,6-tetradeuteriobenzamide;4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,5,6-tetradeuteriobenzoic acid;methane;4-methylbenzenesulfonic acid;sulfane?
The IUPAC name of (2S)-2-aminopropanenitrile;4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-[(1S)-1-cyanoethyl]-2,3,5,6-tetradeuteriobenzamide;4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,5,6-tetradeuteriobenzoic acid;methane;4-methylbenzenesulfonic acid;sulfane (CID 167691168) is (2S)-2-aminopropanenitrile;4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-[(1S)-1-cyanoethyl]-2,3,5,6-tetradeuteriobenzamide;4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,5,6-tetradeuteriobenzoic acid;methane;4-methylbenzenesulfonic acid;sulfane.
What is the SMILES notation for (2S)-2-aminopropanenitrile;4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-[(1S)-1-cyanoethyl]-2,3,5,6-tetradeuteriobenzamide;4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,5,6-tetradeuteriobenzoic acid;methane;4-methylbenzenesulfonic acid;sulfane?
The canonical SMILES for (2S)-2-aminopropanenitrile;4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-[(1S)-1-cyanoethyl]-2,3,5,6-tetradeuteriobenzamide;4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,5,6-tetradeuteriobenzoic acid;methane;4-methylbenzenesulfonic acid;sulfane is C.C[C@H](N)C#N.Cc1ccc(S(=O)(=O)O)cc1.S.[2H]c1c([2H])c(-c2nc(Nc3cnn(C4CC4)c3)ncc2Cl)c([2H])c([2H])c1C(=O)N[C@@H](C)C#N.[2H]c1c([2H])c(-c2nc(Nc3cnn(C4CC4)c3)ncc2Cl)c([2H])c([2H])c1C(=O)O.
What is the InChIKey of (2S)-2-aminopropanenitrile;4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-[(1S)-1-cyanoethyl]-2,3,5,6-tetradeuteriobenzamide;4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,5,6-tetradeuteriobenzoic acid;methane;4-methylbenzenesulfonic acid;sulfane?
The InChIKey is QYCIEUGXLUSMAU-COTDWSLQSA-N. The full InChI is InChI=1S/C20H18ClN7O.C17H14ClN5O2.C7H8O3S.C3H6N2.CH4.H2S/c1-12(8-22)25-19(29)14-4-2-13(3-5-14)18-17(21)10-23-20(27-18)26-15-9-24-28(11-15)16-6-7-16;18-14-8-19-17(21-12-7-20-23(9-12)13-5-6-13)22-15(14)10-1-3-11(4-2-10)16(24)25;1-6-2-4-7(5-3-6)11(8,9)10;1-3(5)2-4;;/h2-5,9-12,16H,6-7H2,1H3,(H,25,29)(H,23,26,27);1-4,7-9,13H,5-6H2,(H,24,25)(H,19,21,22);2-5H,1H3,(H,8,9,10);3H,5H2,1H3;1H4;1H2/t12-;;;3-;;/m0..0../s1/i2D,3D,4D,5D;1D,2D,3D,4D;;;;.
What are the key properties of (2S)-2-aminopropanenitrile;4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-[(1S)-1-cyanoethyl]-2,3,5,6-tetradeuteriobenzamide;4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,5,6-tetradeuteriobenzoic acid;methane;4-methylbenzenesulfonic acid;sulfane?
(2S)-2-aminopropanenitrile;4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-[(1S)-1-cyanoethyl]-2,3,5,6-tetradeuteriobenzamide;4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,5,6-tetradeuteriobenzoic acid;methane;4-methylbenzenesulfonic acid;sulfane has a molecular weight of 1064.12 g/mol, XLogP of 9.33, 12 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminopropanenitrile;4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-[(1S)-1-cyanoethyl]-2,3,5,6-tetradeuteriobenzamide;4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,5,6-tetradeuteriobenzoic acid;methane;4-methylbenzenesulfonic acid;sulfane is sourced from PubChem (CID 167691168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).