(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

C22H27N6O2+ — CID 7459862

IUPAC(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
SMILESC=CCNC(=O)/C(C#N)=C/c1c(N2CC[NH+](CC)CC2)nc2c(C)cccn2c1=O
InChIInChI=1S/C22H26N6O2/c1-4-8-24-21(29)17(15-23)14-18-20(27-12-10-26(5-2)11-13-27)25-19-16(3)7-6-9-28(19)22(18)30/h4,6-7,9,14H,1,5,8,10-13H2,2-3H3,(H,24,29)/p+1/b17-14+
InChIKeyXTQZWRMBTLWCRW-SAPNQHFASA-O
MW407.50 g/mol
LogP-0.06
Rot. Bonds6

About (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

(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 (PubChem CID 7459862) has the molecular formula C22H27N6O2+ and a molecular weight of 407.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID7459862
Molecular FormulaC22H27N6O2+
Molecular Weight407.50 g/mol
Exact Mass407.22
IUPAC Name(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
SMILESC=CCNC(=O)/C(C#N)=C/c1c(N2CC[NH+](CC)CC2)nc2c(C)cccn2c1=O
InChIInChI=1S/C22H26N6O2/c1-4-8-24-21(29)17(15-23)14-18-20(27-12-10-26(5-2)11-13-27)25-19-16(3)7-6-9-28(19)22(18)30/h4,6-7,9,14H,1,5,8,10-13H2,2-3H3,(H,24,29)/p+1/b17-14+
InChIKeyXTQZWRMBTLWCRW-SAPNQHFASA-O
XLogP-0.06
TPSA94.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
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
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-[2-(4-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-prop-2-enylprop-2-enamide
CID 3254314
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
(E)-3-[2-(4-chloro-3-methylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-prop-2-enylprop-2-enamide
CID 2010838
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
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
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
2-cyano-N-ethyl-3-[9-methyl-2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 4030312
methyl 3-[2-(4-carbamoylpiperidin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyanoprop-2-enoate
CID 3357211
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCNC(=O)/C(C#N)=C/c1c(N2CC[NH+](CC)CC2)nc2c(C)cccn2c1=O.
What is the InChIKey of (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?
The InChIKey is XTQZWRMBTLWCRW-SAPNQHFASA-O. The full InChI is InChI=1S/C22H26N6O2/c1-4-8-24-21(29)17(15-23)14-18-20(27-12-10-26(5-2)11-13-27)25-19-16(3)7-6-9-28(19)22(18)30/h4,6-7,9,14H,1,5,8,10-13H2,2-3H3,(H,24,29)/p+1/b17-14+.
What are the key properties of (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?
(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 has a molecular weight of 407.50 g/mol, XLogP of -0.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 7459862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).