3-[2-(azepan-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(benzenesulfonyl)prop-2-enenitrile

C24H24N4O3S — CID 4886718

IUPAC3-[2-(azepan-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(benzenesulfonyl)prop-2-enenitrile
SMILESCc1cccn2c(=O)c(C=C(C#N)S(=O)(=O)c3ccccc3)c(N3CCCCCC3)nc12
InChIInChI=1S/C24H24N4O3S/c1-18-10-9-15-28-22(18)26-23(27-13-7-2-3-8-14-27)21(24(28)29)16-20(17-25)32(30,31)19-11-5-4-6-12-19/h4-6,9-12,15-16H,2-3,7-8,13-14H2,1H3
InChIKeyQRVOUWRGIMSEHW-UHFFFAOYSA-N
MW448.55 g/mol
LogP3.72
Rot. Bonds4

About 3-[2-(azepan-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(benzenesulfonyl)prop-2-enenitrile

3-[2-(azepan-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(benzenesulfonyl)prop-2-enenitrile (PubChem CID 4886718) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is 3-[2-(azepan-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(benzenesulfonyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[2-(azepan-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(benzenesulfonyl)prop-2-enenitrile
PubChem CID4886718
Molecular FormulaC24H24N4O3S
Molecular Weight448.55 g/mol
Exact Mass448.16
IUPAC Name3-[2-(azepan-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(benzenesulfonyl)prop-2-enenitrile
SMILESCc1cccn2c(=O)c(C=C(C#N)S(=O)(=O)c3ccccc3)c(N3CCCCCC3)nc12
InChIInChI=1S/C24H24N4O3S/c1-18-10-9-15-28-22(18)26-23(27-13-7-2-3-8-14-27)21(24(28)29)16-20(17-25)32(30,31)19-11-5-4-6-12-19/h4-6,9-12,15-16H,2-3,7-8,13-14H2,1H3
InChIKeyQRVOUWRGIMSEHW-UHFFFAOYSA-N
XLogP3.72
TPSA95.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[2-(azepan-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(benzenesulfonyl)prop-2-enenitrile with MolForge

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

Launch Full Analysis

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
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
(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-(benzenesulfonyl)-3-[2-(3,5-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
CID 5143189
3-[9-methyl-2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 5113224
(E)-2-(benzenesulfonyl)-3-[2-(4-tert-butylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
CID 2020940
2-[(9-methyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]propanedinitrile
CID 950449
3-[2-(azepan-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(2-methoxyethyl)prop-2-enamide
CID 3732287
3-[9-methyl-2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile
CID 3804459
2-cyano-N-methyl-3-[9-methyl-4-oxo-2-(4-phenylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 3839007
(E)-2-(benzenesulfonyl)-3-[2-(2,4-dichlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
CID 1290522
1-[3-[2-cyano-3-(methylamino)-3-oxoprop-1-enyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide
CID 3579348

Frequently Asked Questions

What is the IUPAC name of 3-[2-(azepan-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(benzenesulfonyl)prop-2-enenitrile?
The IUPAC name of 3-[2-(azepan-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(benzenesulfonyl)prop-2-enenitrile (CID 4886718) is 3-[2-(azepan-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(benzenesulfonyl)prop-2-enenitrile.
What is the SMILES notation for 3-[2-(azepan-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(benzenesulfonyl)prop-2-enenitrile?
The canonical SMILES for 3-[2-(azepan-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(benzenesulfonyl)prop-2-enenitrile is Cc1cccn2c(=O)c(C=C(C#N)S(=O)(=O)c3ccccc3)c(N3CCCCCC3)nc12.
What is the InChIKey of 3-[2-(azepan-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(benzenesulfonyl)prop-2-enenitrile?
The InChIKey is QRVOUWRGIMSEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3S/c1-18-10-9-15-28-22(18)26-23(27-13-7-2-3-8-14-27)21(24(28)29)16-20(17-25)32(30,31)19-11-5-4-6-12-19/h4-6,9-12,15-16H,2-3,7-8,13-14H2,1H3.
What are the key properties of 3-[2-(azepan-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(benzenesulfonyl)prop-2-enenitrile?
3-[2-(azepan-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(benzenesulfonyl)prop-2-enenitrile has a molecular weight of 448.55 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(azepan-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(benzenesulfonyl)prop-2-enenitrile is sourced from PubChem (CID 4886718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).