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

C27H30F3N5O — CID 174240578

IUPAC1-[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
SMILESCC(=O)N1CC=C(c2cc3/c(=N/[C@H](C)c4cccc(C(F)(F)F)c4C)nc(C)n(C)c3cn2)CC1C
InChIInChI=1S/C27H30F3N5O/c1-15-12-20(10-11-35(15)19(5)36)24-13-22-25(14-31-24)34(6)18(4)33-26(22)32-17(3)21-8-7-9-23(16(21)2)27(28,29)30/h7-10,13-15,17H,11-12H2,1-6H3/b32-26-/t15?,17-/m1/s1
InChIKeyRMNGONPNBSYFHK-OWOLNFIESA-N
MW497.57 g/mol
LogP5.29
Rot. Bonds3

About 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

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 (PubChem CID 174240578) has the molecular formula C27H30F3N5O and a molecular weight of 497.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID174240578
Molecular FormulaC27H30F3N5O
Molecular Weight497.57 g/mol
Exact Mass497.24
IUPAC Name1-[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
SMILESCC(=O)N1CC=C(c2cc3/c(=N/[C@H](C)c4cccc(C(F)(F)F)c4C)nc(C)n(C)c3cn2)CC1C
InChIInChI=1S/C27H30F3N5O/c1-15-12-20(10-11-35(15)19(5)36)24-13-22-25(14-31-24)34(6)18(4)33-26(22)32-17(3)21-8-7-9-23(16(21)2)27(28,29)30/h7-10,13-15,17H,11-12H2,1-6H3/b32-26-/t15?,17-/m1/s1
InChIKeyRMNGONPNBSYFHK-OWOLNFIESA-N
XLogP5.29
TPSA63.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.57
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-[(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
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-(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
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-[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
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
tert-butyl N-[3-[4-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-1,2-dimethylpyrido[3,4-d]pyrimidin-6-yl]prop-2-ynyl]carbamate
CID 171566454
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
3-[(1R)-1-[(1,2-dimethyl-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-ylidene)amino]ethyl]-2-methylbenzonitrile
CID 171566390
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1CC=C(c2cc3/c(=N/[C@H](C)c4cccc(C(F)(F)F)c4C)nc(C)n(C)c3cn2)CC1C.
What is the InChIKey of 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?
The InChIKey is RMNGONPNBSYFHK-OWOLNFIESA-N. The full InChI is InChI=1S/C27H30F3N5O/c1-15-12-20(10-11-35(15)19(5)36)24-13-22-25(14-31-24)34(6)18(4)33-26(22)32-17(3)21-8-7-9-23(16(21)2)27(28,29)30/h7-10,13-15,17H,11-12H2,1-6H3/b32-26-/t15?,17-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 497.57 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-[(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 is sourced from PubChem (CID 174240578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).