1-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-4-methylpiperazin-2-one

C22H24ClF2N7O2 — CID 166101453

IUPAC1-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-4-methylpiperazin-2-one
SMILESCN1CCN(CCOc2ccccc2Cc2cn(C(F)F)nc2-c2cc(Cl)nc(N)n2)C(=O)C1
InChIInChI=1S/C22H24ClF2N7O2/c1-30-6-7-31(19(33)13-30)8-9-34-17-5-3-2-4-14(17)10-15-12-32(21(24)25)29-20(15)16-11-18(23)28-22(26)27-16/h2-5,11-12,21H,6-10,13H2,1H3,(H2,26,27,28)
InChIKeyIXFLKRBXSBKXDL-UHFFFAOYSA-N
MW491.93 g/mol
LogP2.71
Rot. Bonds8

About 1-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-4-methylpiperazin-2-one

1-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-4-methylpiperazin-2-one (PubChem CID 166101453) has the molecular formula C22H24ClF2N7O2 and a molecular weight of 491.93 g/mol. Its IUPAC name is 1-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-4-methylpiperazin-2-one.

Molecular Properties

Compound Name1-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-4-methylpiperazin-2-one
PubChem CID166101453
Molecular FormulaC22H24ClF2N7O2
Molecular Weight491.93 g/mol
Exact Mass491.16
IUPAC Name1-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-4-methylpiperazin-2-one
SMILESCN1CCN(CCOc2ccccc2Cc2cn(C(F)F)nc2-c2cc(Cl)nc(N)n2)C(=O)C1
InChIInChI=1S/C22H24ClF2N7O2/c1-30-6-7-31(19(33)13-30)8-9-34-17-5-3-2-4-14(17)10-15-12-32(21(24)25)29-20(15)16-11-18(23)28-22(26)27-16/h2-5,11-12,21H,6-10,13H2,1H3,(H2,26,27,28)
InChIKeyIXFLKRBXSBKXDL-UHFFFAOYSA-N
XLogP2.71
TPSA102.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.93
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-4-methylpiperazin-2-one?
The IUPAC name of 1-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-4-methylpiperazin-2-one (CID 166101453) is 1-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-4-methylpiperazin-2-one.
What is the SMILES notation for 1-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-4-methylpiperazin-2-one?
The canonical SMILES for 1-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-4-methylpiperazin-2-one is CN1CCN(CCOc2ccccc2Cc2cn(C(F)F)nc2-c2cc(Cl)nc(N)n2)C(=O)C1.
What is the InChIKey of 1-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-4-methylpiperazin-2-one?
The InChIKey is IXFLKRBXSBKXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF2N7O2/c1-30-6-7-31(19(33)13-30)8-9-34-17-5-3-2-4-14(17)10-15-12-32(21(24)25)29-20(15)16-11-18(23)28-22(26)27-16/h2-5,11-12,21H,6-10,13H2,1H3,(H2,26,27,28).
What are the key properties of 1-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-4-methylpiperazin-2-one?
1-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-4-methylpiperazin-2-one has a molecular weight of 491.93 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-4-methylpiperazin-2-one is sourced from PubChem (CID 166101453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).