3-[9-methyl-2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile

C23H28N6O2 — CID 5113224

IUPAC3-[9-methyl-2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile
SMILESCc1cccn2c(=O)c(C=C(C#N)C(=O)N3CCCCC3)c(N3CCN(C)CC3)nc12
InChIInChI=1S/C23H28N6O2/c1-17-7-6-10-29-20(17)25-21(27-13-11-26(2)12-14-27)19(23(29)31)15-18(16-24)22(30)28-8-4-3-5-9-28/h6-7,10,15H,3-5,8-9,11-14H2,1-2H3
InChIKeyORTKCDNRMHWDJT-UHFFFAOYSA-N
MW420.52 g/mol
LogP1.67
Rot. Bonds3

About 3-[9-methyl-2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile

3-[9-methyl-2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile (PubChem CID 5113224) has the molecular formula C23H28N6O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 3-[9-methyl-2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[9-methyl-2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile
PubChem CID5113224
Molecular FormulaC23H28N6O2
Molecular Weight420.52 g/mol
Exact Mass420.23
IUPAC Name3-[9-methyl-2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile
SMILESCc1cccn2c(=O)c(C=C(C#N)C(=O)N3CCCCC3)c(N3CCN(C)CC3)nc12
InChIInChI=1S/C23H28N6O2/c1-17-7-6-10-29-20(17)25-21(27-13-11-26(2)12-14-27)19(23(29)31)15-18(16-24)22(30)28-8-4-3-5-9-28/h6-7,10,15H,3-5,8-9,11-14H2,1-2H3
InChIKeyORTKCDNRMHWDJT-UHFFFAOYSA-N
XLogP1.67
TPSA84.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-(4-bromophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 2017273
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-(azepan-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(2-methoxyethyl)prop-2-enamide
CID 3732287
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-chloro-3-methylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 3578003
3-[2-(azepan-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(benzenesulfonyl)prop-2-enenitrile
CID 4886718
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 3-[2-(4-carbamoylpiperidin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyanoprop-2-enoate
CID 3357211
3-[2-(azepan-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile
CID 4860387
2-[(9-methyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]propanedinitrile
CID 950449
1-[3-(2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide
CID 4253755
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

Frequently Asked Questions

What is the IUPAC name of 3-[9-methyl-2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of 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) is 3-[9-methyl-2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for 3-[9-methyl-2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for 3-[9-methyl-2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile is Cc1cccn2c(=O)c(C=C(C#N)C(=O)N3CCCCC3)c(N3CCN(C)CC3)nc12.
What is the InChIKey of 3-[9-methyl-2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile?
The InChIKey is ORTKCDNRMHWDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O2/c1-17-7-6-10-29-20(17)25-21(27-13-11-26(2)12-14-27)19(23(29)31)15-18(16-24)22(30)28-8-4-3-5-9-28/h6-7,10,15H,3-5,8-9,11-14H2,1-2H3.
What are the key properties of 3-[9-methyl-2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile?
3-[9-methyl-2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile has a molecular weight of 420.52 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-methyl-2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 5113224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).