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

C24H26F5N5 — CID 171724681

IUPAC6-(4,4-difluoropiperidin-1-yl)-1,2-dimethyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyrimidin-4-imine
SMILESCc1c([C@@H](C)/N=c2\nc(C)n(C)c3cnc(N4CCC(F)(F)CC4)cc23)cccc1C(F)(F)F
InChIInChI=1S/C24H26F5N5/c1-14-17(6-5-7-19(14)24(27,28)29)15(2)31-22-18-12-21(34-10-8-23(25,26)9-11-34)30-13-20(18)33(4)16(3)32-22/h5-7,12-13,15H,8-11H2,1-4H3/b31-22-/t15-/m1/s1
InChIKeyYMBGTGGPHNMJLR-DBGHJPGISA-N
MW479.50 g/mol
LogP5.50
Rot. Bonds3

About 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

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 (PubChem CID 171724681) has the molecular formula C24H26F5N5 and a molecular weight of 479.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(4,4-difluoropiperidin-1-yl)-1,2-dimethyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyrimidin-4-imine
PubChem CID171724681
Molecular FormulaC24H26F5N5
Molecular Weight479.50 g/mol
Exact Mass479.21
IUPAC Name6-(4,4-difluoropiperidin-1-yl)-1,2-dimethyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyrimidin-4-imine
SMILESCc1c([C@@H](C)/N=c2\nc(C)n(C)c3cnc(N4CCC(F)(F)CC4)cc23)cccc1C(F)(F)F
InChIInChI=1S/C24H26F5N5/c1-14-17(6-5-7-19(14)24(27,28)29)15(2)31-22-18-12-21(34-10-8-23(25,26)9-11-34)30-13-20(18)33(4)16(3)32-22/h5-7,12-13,15H,8-11H2,1-4H3/b31-22-/t15-/m1/s1
InChIKeyYMBGTGGPHNMJLR-DBGHJPGISA-N
XLogP5.50
TPSA46.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.50
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

3-[(1R)-1-[(1,2-dimethyl-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-ylidene)amino]ethyl]-2-methylbenzonitrile
CID 171566390
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
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-[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
11-chloro-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-2,5,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,9,11-tetraen-8-imine
CID 166476753
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
6-chloro-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-1,2-dimethylpyrido[3,4-d]pyrimidin-4-imine
CID 174240668
7-(3,6-dihydro-2H-pyran-4-yl)-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-imine
CID 166476453
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
N-[4-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-1,2-dimethylpyrido[3,4-d]pyrimidin-6-yl]propane-2-sulfonamide
CID 171566486
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
8-methoxy-1,1-dimethyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(oxolan-3-yloxy)-2,3-dihydroimidazo[1,2-a]quinazolin-5-imine
CID 166476642

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c([C@@H](C)/N=c2\nc(C)n(C)c3cnc(N4CCC(F)(F)CC4)cc23)cccc1C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is YMBGTGGPHNMJLR-DBGHJPGISA-N. The full InChI is InChI=1S/C24H26F5N5/c1-14-17(6-5-7-19(14)24(27,28)29)15(2)31-22-18-12-21(34-10-8-23(25,26)9-11-34)30-13-20(18)33(4)16(3)32-22/h5-7,12-13,15H,8-11H2,1-4H3/b31-22-/t15-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 479.50 g/mol, XLogP of 5.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171724681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).