9-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-(4-propylsulfonylpiperazin-1-yl)pyrazino[1,2-a]pyrimidin-4-one

C22H25ClFN5O3S — CID 177152148

IUPAC9-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-(4-propylsulfonylpiperazin-1-yl)pyrazino[1,2-a]pyrimidin-4-one
SMILESCCCS(=O)(=O)N1CCN(c2cn3c(=O)c(C)c(C)nc3c(-c3ccc(Cl)cc3F)n2)CC1
InChIInChI=1S/C22H25ClFN5O3S/c1-4-11-33(31,32)28-9-7-27(8-10-28)19-13-29-21(25-15(3)14(2)22(29)30)20(26-19)17-6-5-16(23)12-18(17)24/h5-6,12-13H,4,7-11H2,1-3H3
InChIKeySSFBZHHSJBKYDF-UHFFFAOYSA-N
MW493.99 g/mol
LogP3.03
Rot. Bonds5

About 9-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-(4-propylsulfonylpiperazin-1-yl)pyrazino[1,2-a]pyrimidin-4-one

9-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-(4-propylsulfonylpiperazin-1-yl)pyrazino[1,2-a]pyrimidin-4-one (PubChem CID 177152148) has the molecular formula C22H25ClFN5O3S and a molecular weight of 493.99 g/mol. Its IUPAC name is 9-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-(4-propylsulfonylpiperazin-1-yl)pyrazino[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name9-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-(4-propylsulfonylpiperazin-1-yl)pyrazino[1,2-a]pyrimidin-4-one
PubChem CID177152148
Molecular FormulaC22H25ClFN5O3S
Molecular Weight493.99 g/mol
Exact Mass493.14
IUPAC Name9-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-(4-propylsulfonylpiperazin-1-yl)pyrazino[1,2-a]pyrimidin-4-one
SMILESCCCS(=O)(=O)N1CCN(c2cn3c(=O)c(C)c(C)nc3c(-c3ccc(Cl)cc3F)n2)CC1
InChIInChI=1S/C22H25ClFN5O3S/c1-4-11-33(31,32)28-9-7-27(8-10-28)19-13-29-21(25-15(3)14(2)22(29)30)20(26-19)17-6-5-16(23)12-18(17)24/h5-6,12-13H,4,7-11H2,1-3H3
InChIKeySSFBZHHSJBKYDF-UHFFFAOYSA-N
XLogP3.03
TPSA87.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.99
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 9-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-(4-propylsulfonylpiperazin-1-yl)pyrazino[1,2-a]pyrimidin-4-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 9-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-(4-propylsulfonylpiperazin-1-yl)pyrazino[1,2-a]pyrimidin-4-one?
The IUPAC name of 9-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-(4-propylsulfonylpiperazin-1-yl)pyrazino[1,2-a]pyrimidin-4-one (CID 177152148) is 9-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-(4-propylsulfonylpiperazin-1-yl)pyrazino[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 9-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-(4-propylsulfonylpiperazin-1-yl)pyrazino[1,2-a]pyrimidin-4-one?
The canonical SMILES for 9-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-(4-propylsulfonylpiperazin-1-yl)pyrazino[1,2-a]pyrimidin-4-one is CCCS(=O)(=O)N1CCN(c2cn3c(=O)c(C)c(C)nc3c(-c3ccc(Cl)cc3F)n2)CC1.
What is the InChIKey of 9-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-(4-propylsulfonylpiperazin-1-yl)pyrazino[1,2-a]pyrimidin-4-one?
The InChIKey is SSFBZHHSJBKYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN5O3S/c1-4-11-33(31,32)28-9-7-27(8-10-28)19-13-29-21(25-15(3)14(2)22(29)30)20(26-19)17-6-5-16(23)12-18(17)24/h5-6,12-13H,4,7-11H2,1-3H3.
What are the key properties of 9-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-(4-propylsulfonylpiperazin-1-yl)pyrazino[1,2-a]pyrimidin-4-one?
9-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-(4-propylsulfonylpiperazin-1-yl)pyrazino[1,2-a]pyrimidin-4-one has a molecular weight of 493.99 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-(4-propylsulfonylpiperazin-1-yl)pyrazino[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 177152148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).