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

C22H28N6O3 — CID 3633805

IUPAC2-cyano-N-(3-methoxypropyl)-3-[9-methyl-2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
SMILESCOCCCNC(=O)C(C#N)=Cc1c(N2CCN(C)CC2)nc2c(C)cccn2c1=O
InChIInChI=1S/C22H28N6O3/c1-16-6-4-8-28-19(16)25-20(27-11-9-26(2)10-12-27)18(22(28)30)14-17(15-23)21(29)24-7-5-13-31-3/h4,6,8,14H,5,7,9-13H2,1-3H3,(H,24,29)
InChIKeyBAAVJPWQPNBZNX-UHFFFAOYSA-N
MW424.51 g/mol
LogP0.81
Rot. Bonds7

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

2-cyano-N-(3-methoxypropyl)-3-[9-methyl-2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide (PubChem CID 3633805) has the molecular formula C22H28N6O3 and a molecular weight of 424.51 g/mol. Its IUPAC name is 2-cyano-N-(3-methoxypropyl)-3-[9-methyl-2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-(3-methoxypropyl)-3-[9-methyl-2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
PubChem CID3633805
Molecular FormulaC22H28N6O3
Molecular Weight424.51 g/mol
Exact Mass424.22
IUPAC Name2-cyano-N-(3-methoxypropyl)-3-[9-methyl-2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
SMILESCOCCCNC(=O)C(C#N)=Cc1c(N2CCN(C)CC2)nc2c(C)cccn2c1=O
InChIInChI=1S/C22H28N6O3/c1-16-6-4-8-28-19(16)25-20(27-11-9-26(2)10-12-27)18(22(28)30)14-17(15-23)21(29)24-7-5-13-31-3/h4,6,8,14H,5,7,9-13H2,1-3H3,(H,24,29)
InChIKeyBAAVJPWQPNBZNX-UHFFFAOYSA-N
XLogP0.81
TPSA102.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 5113224
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
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
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-methoxyphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-propan-2-yloxypropyl)prop-2-enamide
CID 3880961
(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
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
(E)-2-cyano-N-(3-ethoxypropyl)-3-[9-methyl-2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 6297987
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
3-[2-(4-bromophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-ethoxypropyl)prop-2-enamide
CID 3249790

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(3-methoxypropyl)-3-[9-methyl-2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide?
The IUPAC name of 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) is 2-cyano-N-(3-methoxypropyl)-3-[9-methyl-2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide.
What is the SMILES notation for 2-cyano-N-(3-methoxypropyl)-3-[9-methyl-2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide?
The canonical SMILES for 2-cyano-N-(3-methoxypropyl)-3-[9-methyl-2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide is COCCCNC(=O)C(C#N)=Cc1c(N2CCN(C)CC2)nc2c(C)cccn2c1=O.
What is the InChIKey of 2-cyano-N-(3-methoxypropyl)-3-[9-methyl-2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide?
The InChIKey is BAAVJPWQPNBZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O3/c1-16-6-4-8-28-19(16)25-20(27-11-9-26(2)10-12-27)18(22(28)30)14-17(15-23)21(29)24-7-5-13-31-3/h4,6,8,14H,5,7,9-13H2,1-3H3,(H,24,29).
What are the key properties of 2-cyano-N-(3-methoxypropyl)-3-[9-methyl-2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide?
2-cyano-N-(3-methoxypropyl)-3-[9-methyl-2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide has a molecular weight of 424.51 g/mol, XLogP of 0.81, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(3-methoxypropyl)-3-[9-methyl-2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide is sourced from PubChem (CID 3633805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).