2-(4-chlorophenyl)sulfonyl-3-[2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile

C22H20ClN5O3S — CID 3653664

IUPAC2-(4-chlorophenyl)sulfonyl-3-[2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
SMILESCN1CCN(c2nc3ccccn3c(=O)c2C=C(C#N)S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H20ClN5O3S/c1-26-10-12-27(13-11-26)21-19(22(29)28-9-3-2-4-20(28)25-21)14-18(15-24)32(30,31)17-7-5-16(23)6-8-17/h2-9,14H,10-13H2,1H3
InChIKeyDRVMXAZWDLEBEY-UHFFFAOYSA-N
MW469.95 g/mol
LogP2.44
Rot. Bonds4

About 2-(4-chlorophenyl)sulfonyl-3-[2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile

2-(4-chlorophenyl)sulfonyl-3-[2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile (PubChem CID 3653664) has the molecular formula C22H20ClN5O3S and a molecular weight of 469.95 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfonyl-3-[2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfonyl-3-[2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
PubChem CID3653664
Molecular FormulaC22H20ClN5O3S
Molecular Weight469.95 g/mol
Exact Mass469.10
IUPAC Name2-(4-chlorophenyl)sulfonyl-3-[2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
SMILESCN1CCN(c2nc3ccccn3c(=O)c2C=C(C#N)S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H20ClN5O3S/c1-26-10-12-27(13-11-26)21-19(22(29)28-9-3-2-4-20(28)25-21)14-18(15-24)32(30,31)17-7-5-16(23)6-8-17/h2-9,14H,10-13H2,1H3
InChIKeyDRVMXAZWDLEBEY-UHFFFAOYSA-N
XLogP2.44
TPSA98.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.95
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

3-[2-(azepan-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile
CID 4860387
2-(4-chlorophenyl)sulfonyl-3-[2-(4-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
CID 2950236
2-(benzenesulfonyl)-3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
CID 5132670
3-[9-methyl-4-oxo-2-(4-phenylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-3-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile
CID 3787291
3-[2-(azepan-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(benzenesulfonyl)prop-2-enenitrile
CID 4886718
(E)-3-[2-(4-ethylpiperazin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile
CID 5389316
2-(4-bromophenyl)sulfonyl-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
CID 5105568
(Z)-2-(benzenesulfonyl)-3-[2-(3,5-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
CID 2033184
1-[3-(2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide
CID 4253755
(E)-3-(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)prop-2-enenitrile
CID 84818371
2-(4-bromophenyl)sulfonyl-3-[2-(5-methyl-2-propan-2-ylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
CID 4729315
3-benzyl-5-[[2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3731324

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfonyl-3-[2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile?
The IUPAC name of 2-(4-chlorophenyl)sulfonyl-3-[2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile (CID 3653664) is 2-(4-chlorophenyl)sulfonyl-3-[2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile.
What is the SMILES notation for 2-(4-chlorophenyl)sulfonyl-3-[2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile?
The canonical SMILES for 2-(4-chlorophenyl)sulfonyl-3-[2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile is CN1CCN(c2nc3ccccn3c(=O)c2C=C(C#N)S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-(4-chlorophenyl)sulfonyl-3-[2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile?
The InChIKey is DRVMXAZWDLEBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O3S/c1-26-10-12-27(13-11-26)21-19(22(29)28-9-3-2-4-20(28)25-21)14-18(15-24)32(30,31)17-7-5-16(23)6-8-17/h2-9,14H,10-13H2,1H3.
What are the key properties of 2-(4-chlorophenyl)sulfonyl-3-[2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile?
2-(4-chlorophenyl)sulfonyl-3-[2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile has a molecular weight of 469.95 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfonyl-3-[2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile is sourced from PubChem (CID 3653664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).