(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

C40H43Cl2N13O3 — CID 167572723

About (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

(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 (PubChem CID 167572723) has the molecular formula C40H43Cl2N13O3 and a molecular weight of 824.78 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 167572723
• Molecular Formula: C40H43Cl2N13O3
• Molecular Weight: 824.78 g/mol
• Exact Mass: 823.30
• IUPAC Name: (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
• SMILES: C.CC[C@@H](C#N)CC(=O)c1ccc(-c2nc(Nc3cnn(C)c3)ncc2Cl)cc1.CC[C@H](N)C#N.Cn1cc(Nc2ncc(Cl)c(-c3ccc(C(=O)O)cc3)n2)cn1
• InChI: InChI=1S/C20H19ClN6O.C15H12ClN5O2.C4H8N2.CH4/c1-3-13(9-22)8-18(28)14-4-6-15(7-5-14)19-17(21)11-23-20(26-19)25-16-10-24-27(2)12-16;1-21-8-11(6-18-21)19-15-17-7-12(16)13(20-15)9-2-4-10(5-3-9)14(22)23;1-2-4(6)3-5;/h4-7,10-13H,3,8H2,1-2H3,(H,23,25,26);2-8H,1H3,(H,22,23)(H,17,19,20);4H,2,6H2,1H3;1H4/t13-;;4-;/m1.0./s1
• InChIKey: GCWJBJQIWSBCBH-UBOQPFELSA-N
• XLogP: 8.25
• TPSA: 239.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	824.78
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is C.CC[C@@H](C#N)CC(=O)c1ccc(-c2nc(Nc3cnn(C)c3)ncc2Cl)cc1.CC[C@H](N)C#N.Cn1cc(Nc2ncc(Cl)c(-c3ccc(C(=O)O)cc3)n2)cn1.

What is the InChIKey of (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?

The InChIKey is GCWJBJQIWSBCBH-UBOQPFELSA-N. The full InChI is InChI=1S/C20H19ClN6O.C15H12ClN5O2.C4H8N2.CH4/c1-3-13(9-22)8-18(28)14-4-6-15(7-5-14)19-17(21)11-23-20(26-19)25-16-10-24-27(2)12-16;1-21-8-11(6-18-21)19-15-17-7-12(16)13(20-15)9-2-4-10(5-3-9)14(22)23;1-2-4(6)3-5;/h4-7,10-13H,3,8H2,1-2H3,(H,23,25,26);2-8H,1H3,(H,22,23)(H,17,19,20);4H,2,6H2,1H3;1H4/t13-;;4-;/m1.0./s1.

What are the key properties of (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?

(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 has a molecular weight of 824.78 g/mol, XLogP of 8.25, 12 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 167572723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).