4-[3-ethyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile

C23H23F3N6O2 — CID 156645276

IUPAC4-[3-ethyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile
SMILESCCC1CN(c2nc(=O)n(C)c3ccc(C#N)nc23)CCN1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H23F3N6O2/c1-3-17-14-32(21-20-19(30(2)22(33)29-21)9-6-16(12-27)28-20)11-10-31(17)13-15-4-7-18(8-5-15)34-23(24,25)26/h4-9,17H,3,10-11,13-14H2,1-2H3
InChIKeyFOCXGIGXQXTMEN-UHFFFAOYSA-N
MW472.47 g/mol
LogP3.20
Rot. Bonds5

About 4-[3-ethyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile

4-[3-ethyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile (PubChem CID 156645276) has the molecular formula C23H23F3N6O2 and a molecular weight of 472.47 g/mol. Its IUPAC name is 4-[3-ethyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name4-[3-ethyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile
PubChem CID156645276
Molecular FormulaC23H23F3N6O2
Molecular Weight472.47 g/mol
Exact Mass472.18
IUPAC Name4-[3-ethyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile
SMILESCCC1CN(c2nc(=O)n(C)c3ccc(C#N)nc23)CCN1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H23F3N6O2/c1-3-17-14-32(21-20-19(30(2)22(33)29-21)9-6-16(12-27)28-20)11-10-31(17)13-15-4-7-18(8-5-15)34-23(24,25)26/h4-9,17H,3,10-11,13-14H2,1-2H3
InChIKeyFOCXGIGXQXTMEN-UHFFFAOYSA-N
XLogP3.20
TPSA87.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.47
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[3-ethyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile with MolForge

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Related Compounds

4-[(2S)-5-ethyl-4-[1-[2-fluoro-4-(trifluoromethoxy)phenyl]propyl]-2-methylpiperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile
CID 168744495
4-(3-ethoxypiperidin-1-yl)-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile
CID 156556200
4-[2,5-diethyl-4-[1-(4-methoxyphenyl)propyl]piperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile
CID 160888972
8-[(2S,5R)-5-ethyl-4-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146530601
8-[(2S,5R)-4-[[4-(difluoromethoxy)phenyl]methyl]-5-ethyl-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146529880
8-[(2S,5R)-2-ethyl-5-methyl-4-[1-[4-(trifluoromethoxy)phenyl]propyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146529626
8-[(3R)-4-[(4-tert-butylphenyl)methyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
CID 146466226
8-[(2S,5R)-2,5-dimethyl-4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146466461
4-[(5R)-2,5-diethyl-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile
CID 156645340
5-methyl-8-[(3R)-3-methyl-4-[(4-phenylphenyl)methyl]piperazin-1-yl]-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
CID 146466046
6-hydrazinyl-1-methyl-4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]pyrido[3,2-d]pyrimidin-2-one
CID 170292267
ethyl 2-[(2R,5S)-4-(6-cyano-1-methyl-2-oxopyrido[3,2-d]pyrimidin-4-yl)-2-ethyl-5-methylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetate
CID 156555546

Frequently Asked Questions

What is the IUPAC name of 4-[3-ethyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile?
The IUPAC name of 4-[3-ethyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile (CID 156645276) is 4-[3-ethyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for 4-[3-ethyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile?
The canonical SMILES for 4-[3-ethyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile is CCC1CN(c2nc(=O)n(C)c3ccc(C#N)nc23)CCN1Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 4-[3-ethyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile?
The InChIKey is FOCXGIGXQXTMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N6O2/c1-3-17-14-32(21-20-19(30(2)22(33)29-21)9-6-16(12-27)28-20)11-10-31(17)13-15-4-7-18(8-5-15)34-23(24,25)26/h4-9,17H,3,10-11,13-14H2,1-2H3.
What are the key properties of 4-[3-ethyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile?
4-[3-ethyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile has a molecular weight of 472.47 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-ethyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 156645276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).