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

C24H23ClN4O3S — CID 4860387

IUPAC3-[2-(azepan-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile
SMILESCc1cccn2c(=O)c(C=C(C#N)S(=O)(=O)c3ccc(Cl)cc3)c(N3CCCCCC3)nc12
InChIInChI=1S/C24H23ClN4O3S/c1-17-7-6-14-29-22(17)27-23(28-12-4-2-3-5-13-28)21(24(29)30)15-20(16-26)33(31,32)19-10-8-18(25)9-11-19/h6-11,14-15H,2-5,12-13H2,1H3
InChIKeySGMJGBKHUCJRIP-UHFFFAOYSA-N
MW482.99 g/mol
LogP4.38
Rot. Bonds4

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

3-[2-(azepan-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile (PubChem CID 4860387) has the molecular formula C24H23ClN4O3S and a molecular weight of 482.99 g/mol. Its IUPAC name is 3-[2-(azepan-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile.

Molecular Properties

Compound Name3-[2-(azepan-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile
PubChem CID4860387
Molecular FormulaC24H23ClN4O3S
Molecular Weight482.99 g/mol
Exact Mass482.12
IUPAC Name3-[2-(azepan-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile
SMILESCc1cccn2c(=O)c(C=C(C#N)S(=O)(=O)c3ccc(Cl)cc3)c(N3CCCCCC3)nc12
InChIInChI=1S/C24H23ClN4O3S/c1-17-7-6-14-29-22(17)27-23(28-12-4-2-3-5-13-28)21(24(29)30)15-20(16-26)33(31,32)19-10-8-18(25)9-11-19/h6-11,14-15H,2-5,12-13H2,1H3
InChIKeySGMJGBKHUCJRIP-UHFFFAOYSA-N
XLogP4.38
TPSA95.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.99
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(benzenesulfonyl)prop-2-enenitrile
CID 4886718
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-(4-bromophenyl)sulfonyl-3-[2-(4-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
CID 4729346
3-[2-(4-chloro-3-methylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile
CID 3280124
2-(4-chlorophenyl)sulfonyl-3-[2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
CID 3653664
(E)-2-(4-chlorophenyl)sulfonyl-3-[2-(2,4-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
CID 6148127
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
3-[9-methyl-2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile
CID 3804459
2-[(9-methyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]propanedinitrile
CID 950449
(E)-2-(benzenesulfonyl)-3-[2-(2,4-dichlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
CID 1290522
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

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-(4-chlorophenyl)sulfonylprop-2-enenitrile?
The IUPAC name of 3-[2-(azepan-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile (CID 4860387) is 3-[2-(azepan-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile.
What is the SMILES notation for 3-[2-(azepan-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile?
The canonical SMILES for 3-[2-(azepan-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile is Cc1cccn2c(=O)c(C=C(C#N)S(=O)(=O)c3ccc(Cl)cc3)c(N3CCCCCC3)nc12.
What is the InChIKey of 3-[2-(azepan-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile?
The InChIKey is SGMJGBKHUCJRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O3S/c1-17-7-6-14-29-22(17)27-23(28-12-4-2-3-5-13-28)21(24(29)30)15-20(16-26)33(31,32)19-10-8-18(25)9-11-19/h6-11,14-15H,2-5,12-13H2,1H3.
What are the key properties of 3-[2-(azepan-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile?
3-[2-(azepan-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile has a molecular weight of 482.99 g/mol, XLogP of 4.38, 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-(4-chlorophenyl)sulfonylprop-2-enenitrile is sourced from PubChem (CID 4860387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).