3-[2-(azepan-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(2-methoxyethyl)prop-2-enamide

C22H27N5O3 — CID 3732287

IUPAC3-[2-(azepan-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(2-methoxyethyl)prop-2-enamide
SMILESCOCCNC(=O)C(C#N)=Cc1c(N2CCCCCC2)nc2c(C)cccn2c1=O
InChIInChI=1S/C22H27N5O3/c1-16-8-7-12-27-19(16)25-20(26-10-5-3-4-6-11-26)18(22(27)29)14-17(15-23)21(28)24-9-13-30-2/h7-8,12,14H,3-6,9-11,13H2,1-2H3,(H,24,28)
InChIKeyWRTNWYHPDIXDLK-UHFFFAOYSA-N
MW409.49 g/mol
LogP2.05
Rot. Bonds6

About 3-[2-(azepan-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(2-methoxyethyl)prop-2-enamide

3-[2-(azepan-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(2-methoxyethyl)prop-2-enamide (PubChem CID 3732287) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is 3-[2-(azepan-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(2-methoxyethyl)prop-2-enamide.

Molecular Properties

Compound Name3-[2-(azepan-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(2-methoxyethyl)prop-2-enamide
PubChem CID3732287
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC Name3-[2-(azepan-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(2-methoxyethyl)prop-2-enamide
SMILESCOCCNC(=O)C(C#N)=Cc1c(N2CCCCCC2)nc2c(C)cccn2c1=O
InChIInChI=1S/C22H27N5O3/c1-16-8-7-12-27-19(16)25-20(26-10-5-3-4-6-11-26)18(22(27)29)14-17(15-23)21(28)24-9-13-30-2/h7-8,12,14H,3-6,9-11,13H2,1-2H3,(H,24,28)
InChIKeyWRTNWYHPDIXDLK-UHFFFAOYSA-N
XLogP2.05
TPSA99.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-cyano-N-(3-methoxypropyl)-3-[9-methyl-2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 3633805
3-[2-(4-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(2-methoxyethyl)prop-2-enamide
CID 3944251
2-cyano-3-[2-(4-ethylpiperazin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(2-phenylethyl)prop-2-enamide
CID 3737589
methyl 3-[2-(4-carbamoylpiperidin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyanoprop-2-enoate
CID 3357211
ethyl 1-[3-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxylate
CID 4552995
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
ethyl 1-[3-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-3-carboxylate
CID 3789116
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
methyl (E)-2-cyano-3-[9-methyl-2-[(3R)-3-methylpiperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate
CID 7740271
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-cyano-3-[2-(4-ethylpiperazin-4-ium-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-prop-2-enylprop-2-enamide
CID 7459862
3-[2-(azepan-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(benzenesulfonyl)prop-2-enenitrile
CID 4886718

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-cyano-N-(2-methoxyethyl)prop-2-enamide?
The IUPAC name of 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) is 3-[2-(azepan-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(2-methoxyethyl)prop-2-enamide.
What is the SMILES notation for 3-[2-(azepan-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(2-methoxyethyl)prop-2-enamide?
The canonical SMILES for 3-[2-(azepan-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(2-methoxyethyl)prop-2-enamide is COCCNC(=O)C(C#N)=Cc1c(N2CCCCCC2)nc2c(C)cccn2c1=O.
What is the InChIKey of 3-[2-(azepan-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(2-methoxyethyl)prop-2-enamide?
The InChIKey is WRTNWYHPDIXDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-16-8-7-12-27-19(16)25-20(26-10-5-3-4-6-11-26)18(22(27)29)14-17(15-23)21(28)24-9-13-30-2/h7-8,12,14H,3-6,9-11,13H2,1-2H3,(H,24,28).
What are the key properties of 3-[2-(azepan-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(2-methoxyethyl)prop-2-enamide?
3-[2-(azepan-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(2-methoxyethyl)prop-2-enamide has a molecular weight of 409.49 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 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-cyano-N-(2-methoxyethyl)prop-2-enamide is sourced from PubChem (CID 3732287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).