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

C21H23ClFN7O2 — CID 166101726

IUPAC4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]-6-fluorophenoxy]ethyl]piperazin-2-one
SMILESCn1cc(Cc2cccc(F)c2OCCN2CCNC(=O)C2)c(-c2cc(Cl)nc(N)n2)n1
InChIInChI=1S/C21H23ClFN7O2/c1-29-11-14(19(28-29)16-10-17(22)27-21(24)26-16)9-13-3-2-4-15(23)20(13)32-8-7-30-6-5-25-18(31)12-30/h2-4,10-11H,5-9,12H2,1H3,(H,25,31)(H2,24,26,27)
InChIKeyLCWWFFLTRGQMLU-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]-6-fluorophenoxy]ethyl]piperazin-2-one

4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]-6-fluorophenoxy]ethyl]piperazin-2-one (PubChem CID 166101726) 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]-6-fluorophenoxy]ethyl]piperazin-2-one.

Molecular Properties

Compound Name4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]-6-fluorophenoxy]ethyl]piperazin-2-one
PubChem CID166101726
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]-6-fluorophenoxy]ethyl]piperazin-2-one
SMILESCn1cc(Cc2cccc(F)c2OCCN2CCNC(=O)C2)c(-c2cc(Cl)nc(N)n2)n1
InChIInChI=1S/C21H23ClFN7O2/c1-29-11-14(19(28-29)16-10-17(22)27-21(24)26-16)9-13-3-2-4-15(23)20(13)32-8-7-30-6-5-25-18(31)12-30/h2-4,10-11H,5-9,12H2,1H3,(H,25,31)(H2,24,26,27)
InChIKeyLCWWFFLTRGQMLU-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]-6-fluorophenoxy]ethyl]piperazin-2-one?
The IUPAC name of 4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]-6-fluorophenoxy]ethyl]piperazin-2-one (CID 166101726) is 4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]-6-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]-6-fluorophenoxy]ethyl]piperazin-2-one?
The canonical SMILES for 4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]-6-fluorophenoxy]ethyl]piperazin-2-one is Cn1cc(Cc2cccc(F)c2OCCN2CCNC(=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]-6-fluorophenoxy]ethyl]piperazin-2-one?
The InChIKey is LCWWFFLTRGQMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN7O2/c1-29-11-14(19(28-29)16-10-17(22)27-21(24)26-16)9-13-3-2-4-15(23)20(13)32-8-7-30-6-5-25-18(31)12-30/h2-4,10-11H,5-9,12H2,1H3,(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]-6-fluorophenoxy]ethyl]piperazin-2-one?
4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]-6-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]-6-fluorophenoxy]ethyl]piperazin-2-one is sourced from PubChem (CID 166101726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).