5-[[5-[4-bromo-2-methoxy-6-[[(2S)-thiomorpholin-2-yl]methoxy]phenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile

C20H20BrN7O2S — CID 157270338

About 5-[[5-[4-bromo-2-methoxy-6-[[(2S)-thiomorpholin-2-yl]methoxy]phenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile

5-[[5-[4-bromo-2-methoxy-6-[[(2S)-thiomorpholin-2-yl]methoxy]phenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile (PubChem CID 157270338) has the molecular formula C20H20BrN7O2S and a molecular weight of 502.40 g/mol. Its IUPAC name is 5-[[5-[4-bromo-2-methoxy-6-[[(2S)-thiomorpholin-2-yl]methoxy]phenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[[5-[4-bromo-2-methoxy-6-[[(2S)-thiomorpholin-2-yl]methoxy]phenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
• PubChem CID: 157270338
• Molecular Formula: C20H20BrN7O2S
• Molecular Weight: 502.40 g/mol
• Exact Mass: 501.06
• IUPAC Name: 5-[[5-[4-bromo-2-methoxy-6-[[(2S)-thiomorpholin-2-yl]methoxy]phenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
• SMILES: COc1cc(Br)cc(OC[C@@H]2CNCCS2)c1-c1cc(Nc2cnc(C#N)cn2)n[nH]1
• InChI: InChI=1S/C20H20BrN7O2S/c1-29-16-4-12(21)5-17(30-11-14-9-23-2-3-31-14)20(16)15-6-18(28-27-15)26-19-10-24-13(7-22)8-25-19/h4-6,8,10,14,23H,2-3,9,11H2,1H3,(H2,25,26,27,28)/t14-/m0/s1
• InChIKey: AYLPPPFRLPQFAK-AWEZNQCLSA-N
• XLogP: 3.34
• TPSA: 120.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.40
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[4-bromo-2-methoxy-6-[[(2S)-thiomorpholin-2-yl]methoxy]phenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile?

The IUPAC name of 5-[[5-[4-bromo-2-methoxy-6-[[(2S)-thiomorpholin-2-yl]methoxy]phenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile (CID 157270338) is 5-[[5-[4-bromo-2-methoxy-6-[[(2S)-thiomorpholin-2-yl]methoxy]phenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile.

What is the SMILES notation for 5-[[5-[4-bromo-2-methoxy-6-[[(2S)-thiomorpholin-2-yl]methoxy]phenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile?

The canonical SMILES for 5-[[5-[4-bromo-2-methoxy-6-[[(2S)-thiomorpholin-2-yl]methoxy]phenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile is COc1cc(Br)cc(OC[C@@H]2CNCCS2)c1-c1cc(Nc2cnc(C#N)cn2)n[nH]1.

What is the InChIKey of 5-[[5-[4-bromo-2-methoxy-6-[[(2S)-thiomorpholin-2-yl]methoxy]phenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile?

The InChIKey is AYLPPPFRLPQFAK-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H20BrN7O2S/c1-29-16-4-12(21)5-17(30-11-14-9-23-2-3-31-14)20(16)15-6-18(28-27-15)26-19-10-24-13(7-22)8-25-19/h4-6,8,10,14,23H,2-3,9,11H2,1H3,(H2,25,26,27,28)/t14-/m0/s1.

What are the key properties of 5-[[5-[4-bromo-2-methoxy-6-[[(2S)-thiomorpholin-2-yl]methoxy]phenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile?

5-[[5-[4-bromo-2-methoxy-6-[[(2S)-thiomorpholin-2-yl]methoxy]phenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile has a molecular weight of 502.40 g/mol, XLogP of 3.34, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-[4-bromo-2-methoxy-6-[[(2S)-thiomorpholin-2-yl]methoxy]phenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile is sourced from PubChem (CID 157270338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).