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

C28H30F3N5O — CID 171566481

IUPAC1-[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
SMILESCC(=O)N1CC=C(c2cc3/c(=N/[C@H](C)c4cccc(C(F)(F)F)c4C)nc(C4CC4)n(C)c3cn2)CC1
InChIInChI=1S/C28H30F3N5O/c1-16-21(6-5-7-23(16)28(29,30)31)17(2)33-26-22-14-24(19-10-12-36(13-11-19)18(3)37)32-15-25(22)35(4)27(34-26)20-8-9-20/h5-7,10,14-15,17,20H,8-9,11-13H2,1-4H3/b33-26-/t17-/m1/s1
InChIKeyZIXLNIVKQNYJRJ-HQQOBVENSA-N
MW509.58 g/mol
LogP5.47
Rot. Bonds4

About 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

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 (PubChem CID 171566481) has the molecular formula C28H30F3N5O and a molecular weight of 509.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID171566481
Molecular FormulaC28H30F3N5O
Molecular Weight509.58 g/mol
Exact Mass509.24
IUPAC Name1-[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
SMILESCC(=O)N1CC=C(c2cc3/c(=N/[C@H](C)c4cccc(C(F)(F)F)c4C)nc(C4CC4)n(C)c3cn2)CC1
InChIInChI=1S/C28H30F3N5O/c1-16-21(6-5-7-23(16)28(29,30)31)17(2)33-26-22-14-24(19-10-12-36(13-11-19)18(3)37)32-15-25(22)35(4)27(34-26)20-8-9-20/h5-7,10,14-15,17,20H,8-9,11-13H2,1-4H3/b33-26-/t17-/m1/s1
InChIKeyZIXLNIVKQNYJRJ-HQQOBVENSA-N
XLogP5.47
TPSA63.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.58
LogP ≤ 55.47
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-[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-[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-[(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
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
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
(1-methylcyclopropyl)-[4-[5-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]imidazo[1,5-a]quinazolin-7-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 166476628
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
1-[6-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone;1-[3-[2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]pyrido[2,3-d]pyrimidin-6-yl]-2,5-dihydropyrrol-1-yl]ethanone
CID 170346946

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1CC=C(c2cc3/c(=N/[C@H](C)c4cccc(C(F)(F)F)c4C)nc(C4CC4)n(C)c3cn2)CC1.
What is the InChIKey of 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?
The InChIKey is ZIXLNIVKQNYJRJ-HQQOBVENSA-N. The full InChI is InChI=1S/C28H30F3N5O/c1-16-21(6-5-7-23(16)28(29,30)31)17(2)33-26-22-14-24(19-10-12-36(13-11-19)18(3)37)32-15-25(22)35(4)27(34-26)20-8-9-20/h5-7,10,14-15,17,20H,8-9,11-13H2,1-4H3/b33-26-/t17-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 509.58 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171566481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).