3-[3-[[(2S)-4-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile

C32H33N11O — CID 118364802

About 3-[3-[[(2S)-4-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile

3-[3-[[(2S)-4-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile (PubChem CID 118364802) has the molecular formula C32H33N11O and a molecular weight of 587.69 g/mol. Its IUPAC name is 3-[3-[[(2S)-4-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[3-[[(2S)-4-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile
• PubChem CID: 118364802
• Molecular Formula: C32H33N11O
• Molecular Weight: 587.69 g/mol
• Exact Mass: 587.29
• IUPAC Name: 3-[3-[[(2S)-4-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile
• SMILES: CN1CCN(Cc2ccc(-c3cnc(N4CCO[C@H](Cn5nnc6ncc(-c7cccc(C#N)c7)nc65)C4)nc3)cc2)CC1
• InChI: InChI=1S/C32H33N11O/c1-40-9-11-41(12-10-40)20-23-5-7-25(8-6-23)27-17-35-32(36-18-27)42-13-14-44-28(21-42)22-43-31-30(38-39-43)34-19-29(37-31)26-4-2-3-24(15-26)16-33/h2-8,15,17-19,28H,9-14,20-22H2,1H3/t28-/m0/s1
• InChIKey: ZTLFHTMMPBSZOR-NDEPHWFRSA-N
• XLogP: 2.87
• TPSA: 125.01 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.69
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(2S)-4-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile?

The IUPAC name of 3-[3-[[(2S)-4-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile (CID 118364802) is 3-[3-[[(2S)-4-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile.

What is the SMILES notation for 3-[3-[[(2S)-4-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile?

The canonical SMILES for 3-[3-[[(2S)-4-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile is CN1CCN(Cc2ccc(-c3cnc(N4CCO[C@H](Cn5nnc6ncc(-c7cccc(C#N)c7)nc65)C4)nc3)cc2)CC1.

What is the InChIKey of 3-[3-[[(2S)-4-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile?

The InChIKey is ZTLFHTMMPBSZOR-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H33N11O/c1-40-9-11-41(12-10-40)20-23-5-7-25(8-6-23)27-17-35-32(36-18-27)42-13-14-44-28(21-42)22-43-31-30(38-39-43)34-19-29(37-31)26-4-2-3-24(15-26)16-33/h2-8,15,17-19,28H,9-14,20-22H2,1H3/t28-/m0/s1.

What are the key properties of 3-[3-[[(2S)-4-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile?

3-[3-[[(2S)-4-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile has a molecular weight of 587.69 g/mol, XLogP of 2.87, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[(2S)-4-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile is sourced from PubChem (CID 118364802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).