(2S)-2-aminobutanenitrile;(2R)-2-ethyl-4-[4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;methane;4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid

C42H49N13O3 — CID 167632966

IUPAC(2S)-2-aminobutanenitrile;(2R)-2-ethyl-4-[4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;methane;4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid
SMILESC.CC[C@@H](C#N)CC(=O)c1ccc(-c2nc(Nc3cnn(C)c3)ncc2C)cc1.CC[C@H](N)C#N.Cc1cnc(Nc2cnn(C)c2)nc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H22N6O.C16H15N5O2.C4H8N2.CH4/c1-4-15(10-22)9-19(28)16-5-7-17(8-6-16)20-14(2)11-23-21(26-20)25-18-12-24-27(3)13-18;1-10-7-17-16(19-13-8-18-21(2)9-13)20-14(10)11-3-5-12(6-4-11)15(22)23;1-2-4(6)3-5;/h5-8,11-13,15H,4,9H2,1-3H3,(H,23,25,26);3-9H,1-2H3,(H,22,23)(H,17,19,20);4H,2,6H2,1H3;1H4/t15-;;4-;/m1.0./s1
InChIKeyOBNGKESZQFRMNU-FIYWFEGNSA-N
MW783.94 g/mol
LogP7.56
Rot. Bonds12

About (2S)-2-aminobutanenitrile;(2R)-2-ethyl-4-[4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;methane;4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid

(2S)-2-aminobutanenitrile;(2R)-2-ethyl-4-[4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;methane;4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid (PubChem CID 167632966) has the molecular formula C42H49N13O3 and a molecular weight of 783.94 g/mol. Its IUPAC name is (2S)-2-aminobutanenitrile;(2R)-2-ethyl-4-[4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;methane;4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name(2S)-2-aminobutanenitrile;(2R)-2-ethyl-4-[4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;methane;4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid
PubChem CID167632966
Molecular FormulaC42H49N13O3
Molecular Weight783.94 g/mol
Exact Mass783.41
IUPAC Name(2S)-2-aminobutanenitrile;(2R)-2-ethyl-4-[4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;methane;4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid
SMILESC.CC[C@@H](C#N)CC(=O)c1ccc(-c2nc(Nc3cnn(C)c3)ncc2C)cc1.CC[C@H](N)C#N.Cc1cnc(Nc2cnn(C)c2)nc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H22N6O.C16H15N5O2.C4H8N2.CH4/c1-4-15(10-22)9-19(28)16-5-7-17(8-6-16)20-14(2)11-23-21(26-20)25-18-12-24-27(3)13-18;1-10-7-17-16(19-13-8-18-21(2)9-13)20-14(10)11-3-5-12(6-4-11)15(22)23;1-2-4(6)3-5;/h5-8,11-13,15H,4,9H2,1-3H3,(H,23,25,26);3-9H,1-2H3,(H,22,23)(H,17,19,20);4H,2,6H2,1H3;1H4/t15-;;4-;/m1.0./s1
InChIKeyOBNGKESZQFRMNU-FIYWFEGNSA-N
XLogP7.56
TPSA239.23 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500783.94
LogP ≤ 57.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze (2S)-2-aminobutanenitrile;(2R)-2-ethyl-4-[4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;methane;4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-ethyl-4-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxobutanenitrile
CID 167632838
N-(1-cyanopropyl)-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide
CID 165161648
N-[(1S)-1-cyanopropyl]-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide
CID 147857430
N-[(2S)-butan-2-yl]-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide
CID 69093738
(2R)-4-[4-[5-chloro-2-[[1-(2-cyanoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-ethyl-4-oxobutanenitrile
CID 167633796
4-[2-[[1-(2-cyano-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid
CID 151290892
N-(1-cyanoethyl)-4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide
CID 165161627
N-[4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]pyrrolidine-1-carboxamide
CID 69093827
2-fluoro-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid
CID 154930800
1-(2-hydroxyethyl)-3-[4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]urea
CID 69093755
N-[(1S)-1-cyanoethyl]-4-[2-[[1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide
CID 154930840
4-(4-ethoxy-3-methylphenyl)-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
CID 164844612

Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminobutanenitrile;(2R)-2-ethyl-4-[4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;methane;4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid?
The IUPAC name of (2S)-2-aminobutanenitrile;(2R)-2-ethyl-4-[4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;methane;4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid (CID 167632966) is (2S)-2-aminobutanenitrile;(2R)-2-ethyl-4-[4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;methane;4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for (2S)-2-aminobutanenitrile;(2R)-2-ethyl-4-[4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;methane;4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid?
The canonical SMILES for (2S)-2-aminobutanenitrile;(2R)-2-ethyl-4-[4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;methane;4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid is C.CC[C@@H](C#N)CC(=O)c1ccc(-c2nc(Nc3cnn(C)c3)ncc2C)cc1.CC[C@H](N)C#N.Cc1cnc(Nc2cnn(C)c2)nc1-c1ccc(C(=O)O)cc1.
What is the InChIKey of (2S)-2-aminobutanenitrile;(2R)-2-ethyl-4-[4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;methane;4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid?
The InChIKey is OBNGKESZQFRMNU-FIYWFEGNSA-N. The full InChI is InChI=1S/C21H22N6O.C16H15N5O2.C4H8N2.CH4/c1-4-15(10-22)9-19(28)16-5-7-17(8-6-16)20-14(2)11-23-21(26-20)25-18-12-24-27(3)13-18;1-10-7-17-16(19-13-8-18-21(2)9-13)20-14(10)11-3-5-12(6-4-11)15(22)23;1-2-4(6)3-5;/h5-8,11-13,15H,4,9H2,1-3H3,(H,23,25,26);3-9H,1-2H3,(H,22,23)(H,17,19,20);4H,2,6H2,1H3;1H4/t15-;;4-;/m1.0./s1.
What are the key properties of (2S)-2-aminobutanenitrile;(2R)-2-ethyl-4-[4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;methane;4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid?
(2S)-2-aminobutanenitrile;(2R)-2-ethyl-4-[4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;methane;4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid has a molecular weight of 783.94 g/mol, XLogP of 7.56, 12 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminobutanenitrile;(2R)-2-ethyl-4-[4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;methane;4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 167632966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).