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

IUPAC4-[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
SMILESCN1CCN(CCOc2ccc(-c3cnc(N4CCOC(Cn5nnc6ncc(-c7cnn(C)c7)nc65)C4)nc3)cc2)CC1
InChIInChI=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
InChIKeyGUUZORZLKOHOTO-UHFFFAOYSA-N
MW596.70 g/mol
LogP1.61
Rot. Bonds9

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 Name4-[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 CID118364813
Molecular FormulaC30H36N12O2
Molecular Weight596.70 g/mol
Exact Mass596.31
IUPAC Name4-[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
SMILESCN1CCN(CCOc2ccc(-c3cnc(N4CCOC(Cn5nnc6ncc(-c7cnn(C)c7)nc65)C4)nc3)cc2)CC1
InChIInChI=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
InChIKeyGUUZORZLKOHOTO-UHFFFAOYSA-N
XLogP1.61
TPSA128.27 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.70
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 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 with MolForge

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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).