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

C21H24ClN7O2 — CID 166101880

IUPAC4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]phenoxy]ethyl]piperazin-2-one
SMILESCn1cc(Cc2ccccc2OCCN2CCNC(=O)C2)c(-c2cc(Cl)nc(N)n2)n1
InChIInChI=1S/C21H24ClN7O2/c1-28-12-15(20(27-28)16-11-18(22)26-21(23)25-16)10-14-4-2-3-5-17(14)31-9-8-29-7-6-24-19(30)13-29/h2-5,11-12H,6-10,13H2,1H3,(H,24,30)(H2,23,25,26)
InChIKeyQHVCRPGFEZENTM-UHFFFAOYSA-N
MW441.92 g/mol
LogP1.51
Rot. Bonds7

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

4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]phenoxy]ethyl]piperazin-2-one (PubChem CID 166101880) has the molecular formula C21H24ClN7O2 and a molecular weight of 441.92 g/mol. Its IUPAC name is 4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]phenoxy]ethyl]piperazin-2-one.

Molecular Properties

Compound Name4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]phenoxy]ethyl]piperazin-2-one
PubChem CID166101880
Molecular FormulaC21H24ClN7O2
Molecular Weight441.92 g/mol
Exact Mass441.17
IUPAC Name4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]phenoxy]ethyl]piperazin-2-one
SMILESCn1cc(Cc2ccccc2OCCN2CCNC(=O)C2)c(-c2cc(Cl)nc(N)n2)n1
InChIInChI=1S/C21H24ClN7O2/c1-28-12-15(20(27-28)16-11-18(22)26-21(23)25-16)10-14-4-2-3-5-17(14)31-9-8-29-7-6-24-19(30)13-29/h2-5,11-12H,6-10,13H2,1H3,(H,24,30)(H2,23,25,26)
InChIKeyQHVCRPGFEZENTM-UHFFFAOYSA-N
XLogP1.51
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.92
LogP ≤ 51.51
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]phenoxy]ethyl]piperazin-2-one?
The IUPAC name of 4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]phenoxy]ethyl]piperazin-2-one (CID 166101880) is 4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]phenoxy]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]phenoxy]ethyl]piperazin-2-one?
The canonical SMILES for 4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]phenoxy]ethyl]piperazin-2-one is Cn1cc(Cc2ccccc2OCCN2CCNC(=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]phenoxy]ethyl]piperazin-2-one?
The InChIKey is QHVCRPGFEZENTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN7O2/c1-28-12-15(20(27-28)16-11-18(22)26-21(23)25-16)10-14-4-2-3-5-17(14)31-9-8-29-7-6-24-19(30)13-29/h2-5,11-12H,6-10,13H2,1H3,(H,24,30)(H2,23,25,26).
What are the key properties of 4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]phenoxy]ethyl]piperazin-2-one?
4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]phenoxy]ethyl]piperazin-2-one has a molecular weight of 441.92 g/mol, XLogP of 1.51, 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]phenoxy]ethyl]piperazin-2-one is sourced from PubChem (CID 166101880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).