(2S)-2-amino-3-methylbutanenitrile;benzyl (3S)-3-carbamoyl-4-methylpentanoate;benzyl (3S)-3-cyano-4-methylpentanoate;deuterio(fluoro)methane;4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2S)-4-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxo-2-propan-2-ylbutanenitrile;molecular hydrogen;phosphoryl trichloride

C74H94Cl3FN15O11P — CID 167580998

IUPAC(2S)-2-amino-3-methylbutanenitrile;benzyl (3S)-3-carbamoyl-4-methylpentanoate;benzyl (3S)-3-cyano-4-methylpentanoate;deuterio(fluoro)methane;4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2S)-4-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxo-2-propan-2-ylbutanenitrile;molecular hydrogen;phosphoryl trichloride
SMILESCC(C)[C@@H](C#N)CC(=O)OCc1ccccc1.CC(C)[C@H](CC(=O)OCc1ccccc1)C(N)=O.CC(C)[C@H](N)C#N.Cc1cnc(Nc2cnn(CCO)c2)nc1-c1ccc(C(=O)C[C@H](C#N)C(C)C)cc1.Cc1cnc(Nc2cnn(CCO)c2)nc1-c1ccc(C(=O)O)cc1.O=P(Cl)(Cl)Cl.[2H]CF.[H][H]
InChIInChI=1S/C23H26N6O2.C17H17N5O3.C14H19NO3.C14H17NO2.C5H10N2.CH3F.Cl3OP.H2/c1-15(2)19(11-24)10-21(31)17-4-6-18(7-5-17)22-16(3)12-25-23(28-22)27-20-13-26-29(14-20)8-9-30;1-11-8-18-17(20-14-9-19-22(10-14)6-7-23)21-15(11)12-2-4-13(5-3-12)16(24)25;1-10(2)12(14(15)17)8-13(16)18-9-11-6-4-3-5-7-11;1-11(2)13(9-15)8-14(16)17-10-12-6-4-3-5-7-12;1-4(2)5(7)3-6;1-2;1-5(2,3)4;/h4-7,12-15,19,30H,8-10H2,1-3H3,(H,25,27,28);2-5,8-10,23H,6-7H2,1H3,(H,24,25)(H,18,20,21);3-7,10,12H,8-9H2,1-2H3,(H2,15,17);3-7,11,13H,8,10H2,1-2H3;4-5H,7H2,1-2H3;1H3;;1H/t19-;;12-;13-;5-;;;/m1.011.../s1/i;;;;;1D;;
InChIKeyHEGWCNFPBVRWBN-AMVAOIIXSA-N
MW1527.00 g/mol
LogP14.76
Rot. Bonds27

About (2S)-2-amino-3-methylbutanenitrile;benzyl (3S)-3-carbamoyl-4-methylpentanoate;benzyl (3S)-3-cyano-4-methylpentanoate;deuterio(fluoro)methane;4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2S)-4-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxo-2-propan-2-ylbutanenitrile;molecular hydrogen;phosphoryl trichloride

(2S)-2-amino-3-methylbutanenitrile;benzyl (3S)-3-carbamoyl-4-methylpentanoate;benzyl (3S)-3-cyano-4-methylpentanoate;deuterio(fluoro)methane;4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2S)-4-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxo-2-propan-2-ylbutanenitrile;molecular hydrogen;phosphoryl trichloride (PubChem CID 167580998) has the molecular formula C74H94Cl3FN15O11P and a molecular weight of 1527.00 g/mol. Its IUPAC name is (2S)-2-amino-3-methylbutanenitrile;benzyl (3S)-3-carbamoyl-4-methylpentanoate;benzyl (3S)-3-cyano-4-methylpentanoate;deuterio(fluoro)methane;4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2S)-4-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxo-2-propan-2-ylbutanenitrile;molecular hydrogen;phosphoryl trichloride.

Molecular Properties

Compound Name(2S)-2-amino-3-methylbutanenitrile;benzyl (3S)-3-carbamoyl-4-methylpentanoate;benzyl (3S)-3-cyano-4-methylpentanoate;deuterio(fluoro)methane;4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2S)-4-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxo-2-propan-2-ylbutanenitrile;molecular hydrogen;phosphoryl trichloride
PubChem CID167580998
Molecular FormulaC74H94Cl3FN15O11P
Molecular Weight1527.00 g/mol
Exact Mass1524.61
IUPAC Name(2S)-2-amino-3-methylbutanenitrile;benzyl (3S)-3-carbamoyl-4-methylpentanoate;benzyl (3S)-3-cyano-4-methylpentanoate;deuterio(fluoro)methane;4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2S)-4-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxo-2-propan-2-ylbutanenitrile;molecular hydrogen;phosphoryl trichloride
SMILESCC(C)[C@@H](C#N)CC(=O)OCc1ccccc1.CC(C)[C@H](CC(=O)OCc1ccccc1)C(N)=O.CC(C)[C@H](N)C#N.Cc1cnc(Nc2cnn(CCO)c2)nc1-c1ccc(C(=O)C[C@H](C#N)C(C)C)cc1.Cc1cnc(Nc2cnn(CCO)c2)nc1-c1ccc(C(=O)O)cc1.O=P(Cl)(Cl)Cl.[2H]CF.[H][H]
InChIInChI=1S/C23H26N6O2.C17H17N5O3.C14H19NO3.C14H17NO2.C5H10N2.CH3F.Cl3OP.H2/c1-15(2)19(11-24)10-21(31)17-4-6-18(7-5-17)22-16(3)12-25-23(28-22)27-20-13-26-29(14-20)8-9-30;1-11-8-18-17(20-14-9-19-22(10-14)6-7-23)21-15(11)12-2-4-13(5-3-12)16(24)25;1-10(2)12(14(15)17)8-13(16)18-9-11-6-4-3-5-7-11;1-11(2)13(9-15)8-14(16)17-10-12-6-4-3-5-7-12;1-4(2)5(7)3-6;1-2;1-5(2,3)4;/h4-7,12-15,19,30H,8-10H2,1-3H3,(H,25,27,28);2-5,8-10,23H,6-7H2,1H3,(H,24,25)(H,18,20,21);3-7,10,12H,8-9H2,1-2H3,(H2,15,17);3-7,11,13H,8,10H2,1-2H3;4-5H,7H2,1-2H3;1H3;;1H/t19-;;12-;13-;5-;;;/m1.011.../s1/i;;;;;1D;;
InChIKeyHEGWCNFPBVRWBN-AMVAOIIXSA-N
XLogP14.76
TPSA416.24 Ų
H-Bond Donors7
H-Bond Acceptors24
Rotatable Bonds27
Heavy Atoms105
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001527.00
LogP ≤ 514.76
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-3-methylbutanenitrile;benzyl (3S)-3-carbamoyl-4-methylpentanoate;benzyl (3S)-3-cyano-4-methylpentanoate;deuterio(fluoro)methane;4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2S)-4-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxo-2-propan-2-ylbutanenitrile;molecular hydrogen;phosphoryl trichloride 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
lithium;(2S)-2-aminobutanenitrile;(2R)-2-ethyl-4-[4-[5-methyl-2-[[1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;4-[5-methyl-2-[[1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate
CID 167560176
Lithium;2-aminoacetonitrile;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;methyl 4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-amine;hydroxide;hydrate;hydrochloride
CID 167584219
lithium;4-[2-[[1-(4-cyanocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;methane;methyl 4-[2-[[1-(4-cyanocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;4-methylcyclohexane-1-carbonitrile;methyl 4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoate;2,2,2-trifluoroethanamine;hydroxide;hydrate
CID 167623329
lithium;2-aminoacetonitrile;N-(cyanomethyl)-4-[2-[[1-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide;deuterio(fluoro)methane;4-[2-[[1-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;2,2-difluorocyclopropane-1-carboxylic acid;methane;methyl 4-[2-[[1-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;hydroxide;dihydrochloride
CID 167643981
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
Methyl 2,4-bis[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzoate
CID 175581653
benzyl 2-[4-[4-[[4-[4-[[(1S)-1-cyanopropyl]carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]acetate
CID 167291578
4-(dimethylamino)-1-[4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]butan-1-one;N',N'-dimethylethane-1,2-diamine;4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid
CID 167531484
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methylbutanenitrile;benzyl (3S)-3-carbamoyl-4-methylpentanoate;benzyl (3S)-3-cyano-4-methylpentanoate;deuterio(fluoro)methane;4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2S)-4-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxo-2-propan-2-ylbutanenitrile;molecular hydrogen;phosphoryl trichloride?
The IUPAC name of (2S)-2-amino-3-methylbutanenitrile;benzyl (3S)-3-carbamoyl-4-methylpentanoate;benzyl (3S)-3-cyano-4-methylpentanoate;deuterio(fluoro)methane;4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2S)-4-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxo-2-propan-2-ylbutanenitrile;molecular hydrogen;phosphoryl trichloride (CID 167580998) is (2S)-2-amino-3-methylbutanenitrile;benzyl (3S)-3-carbamoyl-4-methylpentanoate;benzyl (3S)-3-cyano-4-methylpentanoate;deuterio(fluoro)methane;4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2S)-4-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxo-2-propan-2-ylbutanenitrile;molecular hydrogen;phosphoryl trichloride.
What is the SMILES notation for (2S)-2-amino-3-methylbutanenitrile;benzyl (3S)-3-carbamoyl-4-methylpentanoate;benzyl (3S)-3-cyano-4-methylpentanoate;deuterio(fluoro)methane;4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2S)-4-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxo-2-propan-2-ylbutanenitrile;molecular hydrogen;phosphoryl trichloride?
The canonical SMILES for (2S)-2-amino-3-methylbutanenitrile;benzyl (3S)-3-carbamoyl-4-methylpentanoate;benzyl (3S)-3-cyano-4-methylpentanoate;deuterio(fluoro)methane;4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2S)-4-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxo-2-propan-2-ylbutanenitrile;molecular hydrogen;phosphoryl trichloride is CC(C)[C@@H](C#N)CC(=O)OCc1ccccc1.CC(C)[C@H](CC(=O)OCc1ccccc1)C(N)=O.CC(C)[C@H](N)C#N.Cc1cnc(Nc2cnn(CCO)c2)nc1-c1ccc(C(=O)C[C@H](C#N)C(C)C)cc1.Cc1cnc(Nc2cnn(CCO)c2)nc1-c1ccc(C(=O)O)cc1.O=P(Cl)(Cl)Cl.[2H]CF.[H][H].
What is the InChIKey of (2S)-2-amino-3-methylbutanenitrile;benzyl (3S)-3-carbamoyl-4-methylpentanoate;benzyl (3S)-3-cyano-4-methylpentanoate;deuterio(fluoro)methane;4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2S)-4-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxo-2-propan-2-ylbutanenitrile;molecular hydrogen;phosphoryl trichloride?
The InChIKey is HEGWCNFPBVRWBN-AMVAOIIXSA-N. The full InChI is InChI=1S/C23H26N6O2.C17H17N5O3.C14H19NO3.C14H17NO2.C5H10N2.CH3F.Cl3OP.H2/c1-15(2)19(11-24)10-21(31)17-4-6-18(7-5-17)22-16(3)12-25-23(28-22)27-20-13-26-29(14-20)8-9-30;1-11-8-18-17(20-14-9-19-22(10-14)6-7-23)21-15(11)12-2-4-13(5-3-12)16(24)25;1-10(2)12(14(15)17)8-13(16)18-9-11-6-4-3-5-7-11;1-11(2)13(9-15)8-14(16)17-10-12-6-4-3-5-7-12;1-4(2)5(7)3-6;1-2;1-5(2,3)4;/h4-7,12-15,19,30H,8-10H2,1-3H3,(H,25,27,28);2-5,8-10,23H,6-7H2,1H3,(H,24,25)(H,18,20,21);3-7,10,12H,8-9H2,1-2H3,(H2,15,17);3-7,11,13H,8,10H2,1-2H3;4-5H,7H2,1-2H3;1H3;;1H/t19-;;12-;13-;5-;;;/m1.011.../s1/i;;;;;1D;;.
What are the key properties of (2S)-2-amino-3-methylbutanenitrile;benzyl (3S)-3-carbamoyl-4-methylpentanoate;benzyl (3S)-3-cyano-4-methylpentanoate;deuterio(fluoro)methane;4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2S)-4-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxo-2-propan-2-ylbutanenitrile;molecular hydrogen;phosphoryl trichloride?
(2S)-2-amino-3-methylbutanenitrile;benzyl (3S)-3-carbamoyl-4-methylpentanoate;benzyl (3S)-3-cyano-4-methylpentanoate;deuterio(fluoro)methane;4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2S)-4-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxo-2-propan-2-ylbutanenitrile;molecular hydrogen;phosphoryl trichloride has a molecular weight of 1527.00 g/mol, XLogP of 14.76, 27 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methylbutanenitrile;benzyl (3S)-3-carbamoyl-4-methylpentanoate;benzyl (3S)-3-cyano-4-methylpentanoate;deuterio(fluoro)methane;4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2S)-4-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxo-2-propan-2-ylbutanenitrile;molecular hydrogen;phosphoryl trichloride is sourced from PubChem (CID 167580998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).