4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]-4-fluorophenoxy]ethyl]piperazin-2-one

C21H23ClFN7O2 — CID 166101599

IUPAC4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]-4-fluorophenoxy]ethyl]piperazin-2-one
SMILESCn1cc(Cc2cc(F)ccc2OCCN2CCNC(=O)C2)c(-c2cc(Cl)nc(N)n2)n1
InChIInChI=1S/C21H23ClFN7O2/c1-29-11-14(20(28-29)16-10-18(22)27-21(24)26-16)8-13-9-15(23)2-3-17(13)32-7-6-30-5-4-25-19(31)12-30/h2-3,9-11H,4-8,12H2,1H3,(H,25,31)(H2,24,26,27)
InChIKeyVGWMCWGYKPGGLY-UHFFFAOYSA-N
MW459.91 g/mol
LogP1.65
Rot. Bonds7

About 4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]-4-fluorophenoxy]ethyl]piperazin-2-one

4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]-4-fluorophenoxy]ethyl]piperazin-2-one (PubChem CID 166101599) has the molecular formula C21H23ClFN7O2 and a molecular weight of 459.91 g/mol. Its IUPAC name is 4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]-4-fluorophenoxy]ethyl]piperazin-2-one.

Molecular Properties

Compound Name4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]-4-fluorophenoxy]ethyl]piperazin-2-one
PubChem CID166101599
Molecular FormulaC21H23ClFN7O2
Molecular Weight459.91 g/mol
Exact Mass459.16
IUPAC Name4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]-4-fluorophenoxy]ethyl]piperazin-2-one
SMILESCn1cc(Cc2cc(F)ccc2OCCN2CCNC(=O)C2)c(-c2cc(Cl)nc(N)n2)n1
InChIInChI=1S/C21H23ClFN7O2/c1-29-11-14(20(28-29)16-10-18(22)27-21(24)26-16)8-13-9-15(23)2-3-17(13)32-7-6-30-5-4-25-19(31)12-30/h2-3,9-11H,4-8,12H2,1H3,(H,25,31)(H2,24,26,27)
InChIKeyVGWMCWGYKPGGLY-UHFFFAOYSA-N
XLogP1.65
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.91
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]-4-fluorophenoxy]ethyl]piperazin-2-one?
The IUPAC name of 4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]-4-fluorophenoxy]ethyl]piperazin-2-one (CID 166101599) is 4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]-4-fluorophenoxy]ethyl]piperazin-2-one.
What is the SMILES notation for 4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]-4-fluorophenoxy]ethyl]piperazin-2-one?
The canonical SMILES for 4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]-4-fluorophenoxy]ethyl]piperazin-2-one is Cn1cc(Cc2cc(F)ccc2OCCN2CCNC(=O)C2)c(-c2cc(Cl)nc(N)n2)n1.
What is the InChIKey of 4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]-4-fluorophenoxy]ethyl]piperazin-2-one?
The InChIKey is VGWMCWGYKPGGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN7O2/c1-29-11-14(20(28-29)16-10-18(22)27-21(24)26-16)8-13-9-15(23)2-3-17(13)32-7-6-30-5-4-25-19(31)12-30/h2-3,9-11H,4-8,12H2,1H3,(H,25,31)(H2,24,26,27).
What are the key properties of 4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]-4-fluorophenoxy]ethyl]piperazin-2-one?
4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]-4-fluorophenoxy]ethyl]piperazin-2-one has a molecular weight of 459.91 g/mol, XLogP of 1.65, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]-4-fluorophenoxy]ethyl]piperazin-2-one is sourced from PubChem (CID 166101599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).