4-[5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholine

C30H36N12O2 — CID 118364813

About 4-[5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholine

4-[5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholine (PubChem CID 118364813) has the molecular formula C30H36N12O2 and a molecular weight of 596.70 g/mol. Its IUPAC name is 4-[5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholine.

Molecular Properties

• Compound Name: 4-[5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholine
• PubChem CID: 118364813
• Molecular Formula: C30H36N12O2
• Molecular Weight: 596.70 g/mol
• Exact Mass: 596.31
• IUPAC Name: 4-[5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholine
• SMILES: CN1CCN(CCOc2ccc(-c3cnc(N4CCOC(Cn5nnc6ncc(-c7cnn(C)c7)nc65)C4)nc3)cc2)CC1
• InChI: InChI=1S/C30H36N12O2/c1-38-7-9-40(10-8-38)11-13-43-25-5-3-22(4-6-25)23-15-32-30(33-16-23)41-12-14-44-26(20-41)21-42-29-28(36-37-42)31-18-27(35-29)24-17-34-39(2)19-24/h3-6,15-19,26H,7-14,20-21H2,1-2H3
• InChIKey: GUUZORZLKOHOTO-UHFFFAOYSA-N
• XLogP: 1.61
• TPSA: 128.27 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.70
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of 4-[5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholine (CID 118364813) is 4-[5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholine.

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

The canonical SMILES for 4-[5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholine is CN1CCN(CCOc2ccc(-c3cnc(N4CCOC(Cn5nnc6ncc(-c7cnn(C)c7)nc65)C4)nc3)cc2)CC1.

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

The InChIKey is GUUZORZLKOHOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N12O2/c1-38-7-9-40(10-8-38)11-13-43-25-5-3-22(4-6-25)23-15-32-30(33-16-23)41-12-14-44-26(20-41)21-42-29-28(36-37-42)31-18-27(35-29)24-17-34-39(2)19-24/h3-6,15-19,26H,7-14,20-21H2,1-2H3.

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

4-[5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholine has a molecular weight of 596.70 g/mol, XLogP of 1.61, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholine is sourced from PubChem (CID 118364813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).