1-[4-[1,2-dimethyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylimino]pyrido[3,4-d]pyrimidin-6-yl]-4-fluoro-2,2-dimethylpiperidin-1-yl]ethanone

C27H31F4N5O — CID 171566498

IUPAC1-[4-[1,2-dimethyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylimino]pyrido[3,4-d]pyrimidin-6-yl]-4-fluoro-2,2-dimethylpiperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(F)(c2cc3/c(=N/Cc4cccc(C(F)(F)F)c4C)nc(C)n(C)c3cn2)CC1(C)C
InChIInChI=1S/C27H31F4N5O/c1-16-19(8-7-9-21(16)27(29,30)31)13-33-24-20-12-23(32-14-22(20)35(6)17(2)34-24)26(28)10-11-36(18(3)37)25(4,5)15-26/h7-9,12,14H,10-11,13,15H2,1-6H3/b33-24-
InChIKeyFUYVCDAXWTWMLC-GIBOGKFOSA-N
MW517.57 g/mol
LogP5.29
Rot. Bonds3

About 1-[4-[1,2-dimethyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylimino]pyrido[3,4-d]pyrimidin-6-yl]-4-fluoro-2,2-dimethylpiperidin-1-yl]ethanone

1-[4-[1,2-dimethyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylimino]pyrido[3,4-d]pyrimidin-6-yl]-4-fluoro-2,2-dimethylpiperidin-1-yl]ethanone (PubChem CID 171566498) has the molecular formula C27H31F4N5O and a molecular weight of 517.57 g/mol. Its IUPAC name is 1-[4-[1,2-dimethyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylimino]pyrido[3,4-d]pyrimidin-6-yl]-4-fluoro-2,2-dimethylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[1,2-dimethyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylimino]pyrido[3,4-d]pyrimidin-6-yl]-4-fluoro-2,2-dimethylpiperidin-1-yl]ethanone
PubChem CID171566498
Molecular FormulaC27H31F4N5O
Molecular Weight517.57 g/mol
Exact Mass517.25
IUPAC Name1-[4-[1,2-dimethyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylimino]pyrido[3,4-d]pyrimidin-6-yl]-4-fluoro-2,2-dimethylpiperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(F)(c2cc3/c(=N/Cc4cccc(C(F)(F)F)c4C)nc(C)n(C)c3cn2)CC1(C)C
InChIInChI=1S/C27H31F4N5O/c1-16-19(8-7-9-21(16)27(29,30)31)13-33-24-20-12-23(32-14-22(20)35(6)17(2)34-24)26(28)10-11-36(18(3)37)25(4,5)15-26/h7-9,12,14H,10-11,13,15H2,1-6H3/b33-24-
InChIKeyFUYVCDAXWTWMLC-GIBOGKFOSA-N
XLogP5.29
TPSA63.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.57
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[1,2-dimethyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylimino]pyrido[3,4-d]pyrimidin-6-yl]-4-fluoro-2,2-dimethylpiperidin-1-yl]ethanone with MolForge

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Related Compounds

3-[[[11-(1-acetyl-4-fluoropiperidin-4-yl)-5-oxa-2,7,12-triazatricyclo[7.4.0.02,6]trideca-1(13),6,9,11-tetraen-8-ylidene]amino]methyl]-2-methylbenzonitrile
CID 171566539
1-[4-hydroxy-4-[8-methoxy-1-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylimino]pyrido[3,4-d]pyrimidin-6-yl]piperidin-1-yl]ethanone
CID 171566588
1-[(2R)-4-[1,2-dimethyl-4-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]iminopyrido[3,4-d]pyrimidin-6-yl]-4-hydroxy-2-methylpiperidin-1-yl]ethanone
CID 171566408
6-(4,4-difluoropiperidin-1-yl)-1,2-dimethyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyrimidin-4-imine
CID 171724681
4-[1,2-dimethyl-4-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]iminopyrido[3,4-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 171566371
1-[4-[2-cyclopropyl-1-methyl-4-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]iminopyrido[3,4-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 171566481
1-[4-[1,2-dimethyl-4-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]iminopyrido[3,4-d]pyrimidin-6-yl]-2-methyl-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 174240578
1-[4-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylimino]-1,2-dimethylpyrido[3,4-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 174240705
1-[4-[4-[(1R)-1-(3-isocyano-2-methylphenyl)ethyl]imino-1,2-dimethylpyrido[3,4-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 171724639
1-[2-methyl-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazol-4-yl]ethanone
CID 67101968
1-[4-[8-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-2,5,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-11-yl]piperazin-1-yl]ethanone
CID 166476173
N'-[1-(3,3-difluoro-1-methylcyclobutyl)-5-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2-oxo-4-pyridinyl]ethanimidamide
CID 170064731

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1,2-dimethyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylimino]pyrido[3,4-d]pyrimidin-6-yl]-4-fluoro-2,2-dimethylpiperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[1,2-dimethyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylimino]pyrido[3,4-d]pyrimidin-6-yl]-4-fluoro-2,2-dimethylpiperidin-1-yl]ethanone (CID 171566498) is 1-[4-[1,2-dimethyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylimino]pyrido[3,4-d]pyrimidin-6-yl]-4-fluoro-2,2-dimethylpiperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[1,2-dimethyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylimino]pyrido[3,4-d]pyrimidin-6-yl]-4-fluoro-2,2-dimethylpiperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[1,2-dimethyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylimino]pyrido[3,4-d]pyrimidin-6-yl]-4-fluoro-2,2-dimethylpiperidin-1-yl]ethanone is CC(=O)N1CCC(F)(c2cc3/c(=N/Cc4cccc(C(F)(F)F)c4C)nc(C)n(C)c3cn2)CC1(C)C.
What is the InChIKey of 1-[4-[1,2-dimethyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylimino]pyrido[3,4-d]pyrimidin-6-yl]-4-fluoro-2,2-dimethylpiperidin-1-yl]ethanone?
The InChIKey is FUYVCDAXWTWMLC-GIBOGKFOSA-N. The full InChI is InChI=1S/C27H31F4N5O/c1-16-19(8-7-9-21(16)27(29,30)31)13-33-24-20-12-23(32-14-22(20)35(6)17(2)34-24)26(28)10-11-36(18(3)37)25(4,5)15-26/h7-9,12,14H,10-11,13,15H2,1-6H3/b33-24-.
What are the key properties of 1-[4-[1,2-dimethyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylimino]pyrido[3,4-d]pyrimidin-6-yl]-4-fluoro-2,2-dimethylpiperidin-1-yl]ethanone?
1-[4-[1,2-dimethyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylimino]pyrido[3,4-d]pyrimidin-6-yl]-4-fluoro-2,2-dimethylpiperidin-1-yl]ethanone has a molecular weight of 517.57 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1,2-dimethyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylimino]pyrido[3,4-d]pyrimidin-6-yl]-4-fluoro-2,2-dimethylpiperidin-1-yl]ethanone is sourced from PubChem (CID 171566498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).