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

C25H29F3N6O — CID 156645206

IUPACethane;1-methyl-4-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile
SMILESCC.CC(c1ccc(C(F)(F)F)cc1)N1CCN(c2nc(=O)n(C)c3ccc(C#N)nc23)C(C)C1
InChIInChI=1S/C23H23F3N6O.C2H6/c1-14-13-31(15(2)16-4-6-17(7-5-16)23(24,25)26)10-11-32(14)21-20-19(30(3)22(33)29-21)9-8-18(12-27)28-20;1-2/h4-9,14-15H,10-11,13H2,1-3H3;1-2H3
InChIKeyILQMCFXMEAGCTD-UHFFFAOYSA-N
MW486.54 g/mol
LogP4.52
Rot. Bonds3

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

ethane;1-methyl-4-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile (PubChem CID 156645206) has the molecular formula C25H29F3N6O and a molecular weight of 486.54 g/mol. Its IUPAC name is ethane;1-methyl-4-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Nameethane;1-methyl-4-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile
PubChem CID156645206
Molecular FormulaC25H29F3N6O
Molecular Weight486.54 g/mol
Exact Mass486.24
IUPAC Nameethane;1-methyl-4-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile
SMILESCC.CC(c1ccc(C(F)(F)F)cc1)N1CCN(c2nc(=O)n(C)c3ccc(C#N)nc23)C(C)C1
InChIInChI=1S/C23H23F3N6O.C2H6/c1-14-13-31(15(2)16-4-6-17(7-5-16)23(24,25)26)10-11-32(14)21-20-19(30(3)22(33)29-21)9-8-18(12-27)28-20;1-2/h4-9,14-15H,10-11,13H2,1-3H3;1-2H3
InChIKeyILQMCFXMEAGCTD-UHFFFAOYSA-N
XLogP4.52
TPSA78.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.54
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(6-cyano-1-methyl-2-oxopyrido[3,2-d]pyrimidin-4-yl)-3-methylpiperazin-1-yl]-2-(4-methoxyphenyl)acetic acid
CID 156555969
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
8-[(2S)-4-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146529407
4-[(2S,5R)-4-[2-(2-cyanoethylamino)-1-[4-(trifluoromethyl)phenyl]ethyl]-5-ethyl-2-methylpiperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile
CID 156555700
6-[4-[(3,3-difluorocyclobutyl)-[4-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]-3,8,9-trimethylpurin-2-one
CID 176717053
2-chloro-8,9-dimethyl-6-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]purine
CID 177060280
4-[4-[1-(4-cyclopropyl-2-fluorophenyl)propyl]-2-methylpiperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile
CID 156645315
4-[(2R,5S)-2,5-dimethylpiperidin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile
CID 156527421
8-[(2S,5R)-2-ethyl-5-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146529623
6-chloro-4-[(2S,5R)-5-(2-hydroxyethyl)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-methylpyrido[3,2-d]pyrimidin-2-one
CID 156628109
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
8-[(2S)-4-[1-(2,6-difluorophenyl)ethyl]-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 163448940

Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-4-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile?
The IUPAC name of ethane;1-methyl-4-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile (CID 156645206) is ethane;1-methyl-4-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for ethane;1-methyl-4-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile?
The canonical SMILES for ethane;1-methyl-4-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile is CC.CC(c1ccc(C(F)(F)F)cc1)N1CCN(c2nc(=O)n(C)c3ccc(C#N)nc23)C(C)C1.
What is the InChIKey of ethane;1-methyl-4-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile?
The InChIKey is ILQMCFXMEAGCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N6O.C2H6/c1-14-13-31(15(2)16-4-6-17(7-5-16)23(24,25)26)10-11-32(14)21-20-19(30(3)22(33)29-21)9-8-18(12-27)28-20;1-2/h4-9,14-15H,10-11,13H2,1-3H3;1-2H3.
What are the key properties of ethane;1-methyl-4-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile?
ethane;1-methyl-4-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile has a molecular weight of 486.54 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-4-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 156645206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).