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

C28H30FN11O2 — CID 118364804

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

4-[5-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholine (PubChem CID 118364804) has the molecular formula C28H30FN11O2 and a molecular weight of 571.62 g/mol. Its IUPAC name is 4-[5-[3-fluoro-4-(morpholin-4-ylmethyl)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-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholine
• PubChem CID: 118364804
• Molecular Formula: C28H30FN11O2
• Molecular Weight: 571.62 g/mol
• Exact Mass: 571.26
• IUPAC Name: 4-[5-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholine
• SMILES: Cn1cc(-c2cnc3nnn(CC4CN(c5ncc(-c6ccc(CN7CCOCC7)c(F)c6)cn5)CCO4)c3n2)cn1
• InChI: InChI=1S/C28H30FN11O2/c1-37-15-22(13-33-37)25-14-30-26-27(34-25)40(36-35-26)18-23-17-39(6-9-42-23)28-31-11-21(12-32-28)19-2-3-20(24(29)10-19)16-38-4-7-41-8-5-38/h2-3,10-15,23H,4-9,16-18H2,1H3
• InChIKey: NSALZPXYWVUTOC-UHFFFAOYSA-N
• XLogP: 1.96
• TPSA: 125.03 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.62
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-fluoro-4-(morpholin-4-ylmethyl)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-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholine (CID 118364804) is 4-[5-[3-fluoro-4-(morpholin-4-ylmethyl)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-[3-fluoro-4-(morpholin-4-ylmethyl)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-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholine is Cn1cc(-c2cnc3nnn(CC4CN(c5ncc(-c6ccc(CN7CCOCC7)c(F)c6)cn5)CCO4)c3n2)cn1.

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

The InChIKey is NSALZPXYWVUTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN11O2/c1-37-15-22(13-33-37)25-14-30-26-27(34-25)40(36-35-26)18-23-17-39(6-9-42-23)28-31-11-21(12-32-28)19-2-3-20(24(29)10-19)16-38-4-7-41-8-5-38/h2-3,10-15,23H,4-9,16-18H2,1H3.

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

4-[5-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholine has a molecular weight of 571.62 g/mol, XLogP of 1.96, 7 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholine is sourced from PubChem (CID 118364804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).