5-[[5-[2-methoxy-4-[[methyl(oxolan-3-yl)amino]methyl]phenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile

C21H23N7O2 — CID 118294740

About 5-[[5-[2-methoxy-4-[[methyl(oxolan-3-yl)amino]methyl]phenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile

5-[[5-[2-methoxy-4-[[methyl(oxolan-3-yl)amino]methyl]phenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile (PubChem CID 118294740) has the molecular formula C21H23N7O2 and a molecular weight of 405.46 g/mol. Its IUPAC name is 5-[[5-[2-methoxy-4-[[methyl(oxolan-3-yl)amino]methyl]phenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[[5-[2-methoxy-4-[[methyl(oxolan-3-yl)amino]methyl]phenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
• PubChem CID: 118294740
• Molecular Formula: C21H23N7O2
• Molecular Weight: 405.46 g/mol
• Exact Mass: 405.19
• IUPAC Name: 5-[[5-[2-methoxy-4-[[methyl(oxolan-3-yl)amino]methyl]phenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
• SMILES: COc1cc(CN(C)C2CCOC2)ccc1-c1cc(Nc2cnc(C#N)cn2)n[nH]1
• InChI: InChI=1S/C21H23N7O2/c1-28(16-5-6-30-13-16)12-14-3-4-17(19(7-14)29-2)18-8-20(27-26-18)25-21-11-23-15(9-22)10-24-21/h3-4,7-8,10-11,16H,5-6,12-13H2,1-2H3,(H2,24,25,26,27)
• InChIKey: KOAUGEXEADGEMP-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 111.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.46
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-[[5-[2-methoxy-4-[[methyl(oxolan-3-yl)amino]methyl]phenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile (CID 118294740) is 5-[[5-[2-methoxy-4-[[methyl(oxolan-3-yl)amino]methyl]phenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile.

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

The canonical SMILES for 5-[[5-[2-methoxy-4-[[methyl(oxolan-3-yl)amino]methyl]phenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile is COc1cc(CN(C)C2CCOC2)ccc1-c1cc(Nc2cnc(C#N)cn2)n[nH]1.

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

The InChIKey is KOAUGEXEADGEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O2/c1-28(16-5-6-30-13-16)12-14-3-4-17(19(7-14)29-2)18-8-20(27-26-18)25-21-11-23-15(9-22)10-24-21/h3-4,7-8,10-11,16H,5-6,12-13H2,1-2H3,(H2,24,25,26,27).

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

5-[[5-[2-methoxy-4-[[methyl(oxolan-3-yl)amino]methyl]phenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile has a molecular weight of 405.46 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-[2-methoxy-4-[[methyl(oxolan-3-yl)amino]methyl]phenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile is sourced from PubChem (CID 118294740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).