4-[[2-[5-[[[4-amino-6-[1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,3,5-triazin-2-yl]-methylamino]methyl]-4-methyl-1,3-thiazol-2-yl]morpholin-4-yl]methyl]-1-methylpyridin-2-one

C33H41F3N10O2S — CID 142506315

IUPAC4-[[2-[5-[[[4-amino-6-[1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,3,5-triazin-2-yl]-methylamino]methyl]-4-methyl-1,3-thiazol-2-yl]morpholin-4-yl]methyl]-1-methylpyridin-2-one
SMILESCc1nc(C2CN(Cc3ccn(C)c(=O)c3)CCO2)sc1CN(C)c1nc(N)nc(C(C)N2CCN(c3cccc(C(F)(F)F)c3)CC2)n1
InChIInChI=1S/C33H41F3N10O2S/c1-21-27(49-30(38-21)26-19-44(14-15-48-26)18-23-8-9-42(3)28(47)16-23)20-43(4)32-40-29(39-31(37)41-32)22(2)45-10-12-46(13-11-45)25-7-5-6-24(17-25)33(34,35)36/h5-9,16-17,22,26H,10-15,18-20H2,1-4H3,(H2,37,39,40,41)
InChIKeyJJLIQQWZGHMYOZ-UHFFFAOYSA-N
MW698.82 g/mol
LogP4.03
Rot. Bonds9

About 4-[[2-[5-[[[4-amino-6-[1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,3,5-triazin-2-yl]-methylamino]methyl]-4-methyl-1,3-thiazol-2-yl]morpholin-4-yl]methyl]-1-methylpyridin-2-one

4-[[2-[5-[[[4-amino-6-[1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,3,5-triazin-2-yl]-methylamino]methyl]-4-methyl-1,3-thiazol-2-yl]morpholin-4-yl]methyl]-1-methylpyridin-2-one (PubChem CID 142506315) has the molecular formula C33H41F3N10O2S and a molecular weight of 698.82 g/mol. Its IUPAC name is 4-[[2-[5-[[[4-amino-6-[1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,3,5-triazin-2-yl]-methylamino]methyl]-4-methyl-1,3-thiazol-2-yl]morpholin-4-yl]methyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name4-[[2-[5-[[[4-amino-6-[1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,3,5-triazin-2-yl]-methylamino]methyl]-4-methyl-1,3-thiazol-2-yl]morpholin-4-yl]methyl]-1-methylpyridin-2-one
PubChem CID142506315
Molecular FormulaC33H41F3N10O2S
Molecular Weight698.82 g/mol
Exact Mass698.31
IUPAC Name4-[[2-[5-[[[4-amino-6-[1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,3,5-triazin-2-yl]-methylamino]methyl]-4-methyl-1,3-thiazol-2-yl]morpholin-4-yl]methyl]-1-methylpyridin-2-one
SMILESCc1nc(C2CN(Cc3ccn(C)c(=O)c3)CCO2)sc1CN(C)c1nc(N)nc(C(C)N2CCN(c3cccc(C(F)(F)F)c3)CC2)n1
InChIInChI=1S/C33H41F3N10O2S/c1-21-27(49-30(38-21)26-19-44(14-15-48-26)18-23-8-9-42(3)28(47)16-23)20-43(4)32-40-29(39-31(37)41-32)22(2)45-10-12-46(13-11-45)25-7-5-6-24(17-25)33(34,35)36/h5-9,16-17,22,26H,10-15,18-20H2,1-4H3,(H2,37,39,40,41)
InChIKeyJJLIQQWZGHMYOZ-UHFFFAOYSA-N
XLogP4.03
TPSA121.77 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.82
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 4-[[2-[5-[[[4-amino-6-[1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,3,5-triazin-2-yl]-methylamino]methyl]-4-methyl-1,3-thiazol-2-yl]morpholin-4-yl]methyl]-1-methylpyridin-2-one with MolForge

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Related Compounds

2-N,2-N-dimethyl-6-[1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,3,5-triazine-2,4-diamine
CID 18124256
5,6-dimethyl-2-[1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]thieno[2,3-d]pyrimidin-4-amine
CID 16582764
4-[[2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]methyl]-1-methylpyridin-2-one
CID 71928122
2-methyl-7-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 55768326
1-[3-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 18761081
(2R)-2-(3-methylbenzimidazol-5-yl)-4-[[3-(trifluoromethyl)phenyl]methyl]morpholine
CID 178059966
(2R)-2-[6-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-4-(pyridin-4-ylmethyl)morpholine
CID 124993881
1-methyl-4-[[2-(pyrrolidine-1-carbonyl)morpholin-4-yl]methyl]pyridin-2-one
CID 155974237
2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 18082732
1-[3-(trifluoromethyl)phenyl]-4-[(2R)-1-[3-(trifluoromethyl)phenyl]propan-2-yl]piperazine
CID 1375720
3-methyl-5-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one
CID 15030077
2-N,2-N-dimethyl-6-[(1S)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethyl]-1,3,5-triazine-2,4-diamine
CID 34721248

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[5-[[[4-amino-6-[1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,3,5-triazin-2-yl]-methylamino]methyl]-4-methyl-1,3-thiazol-2-yl]morpholin-4-yl]methyl]-1-methylpyridin-2-one?
The IUPAC name of 4-[[2-[5-[[[4-amino-6-[1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,3,5-triazin-2-yl]-methylamino]methyl]-4-methyl-1,3-thiazol-2-yl]morpholin-4-yl]methyl]-1-methylpyridin-2-one (CID 142506315) is 4-[[2-[5-[[[4-amino-6-[1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,3,5-triazin-2-yl]-methylamino]methyl]-4-methyl-1,3-thiazol-2-yl]morpholin-4-yl]methyl]-1-methylpyridin-2-one.
What is the SMILES notation for 4-[[2-[5-[[[4-amino-6-[1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,3,5-triazin-2-yl]-methylamino]methyl]-4-methyl-1,3-thiazol-2-yl]morpholin-4-yl]methyl]-1-methylpyridin-2-one?
The canonical SMILES for 4-[[2-[5-[[[4-amino-6-[1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,3,5-triazin-2-yl]-methylamino]methyl]-4-methyl-1,3-thiazol-2-yl]morpholin-4-yl]methyl]-1-methylpyridin-2-one is Cc1nc(C2CN(Cc3ccn(C)c(=O)c3)CCO2)sc1CN(C)c1nc(N)nc(C(C)N2CCN(c3cccc(C(F)(F)F)c3)CC2)n1.
What is the InChIKey of 4-[[2-[5-[[[4-amino-6-[1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,3,5-triazin-2-yl]-methylamino]methyl]-4-methyl-1,3-thiazol-2-yl]morpholin-4-yl]methyl]-1-methylpyridin-2-one?
The InChIKey is JJLIQQWZGHMYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41F3N10O2S/c1-21-27(49-30(38-21)26-19-44(14-15-48-26)18-23-8-9-42(3)28(47)16-23)20-43(4)32-40-29(39-31(37)41-32)22(2)45-10-12-46(13-11-45)25-7-5-6-24(17-25)33(34,35)36/h5-9,16-17,22,26H,10-15,18-20H2,1-4H3,(H2,37,39,40,41).
What are the key properties of 4-[[2-[5-[[[4-amino-6-[1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,3,5-triazin-2-yl]-methylamino]methyl]-4-methyl-1,3-thiazol-2-yl]morpholin-4-yl]methyl]-1-methylpyridin-2-one?
4-[[2-[5-[[[4-amino-6-[1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,3,5-triazin-2-yl]-methylamino]methyl]-4-methyl-1,3-thiazol-2-yl]morpholin-4-yl]methyl]-1-methylpyridin-2-one has a molecular weight of 698.82 g/mol, XLogP of 4.03, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[5-[[[4-amino-6-[1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,3,5-triazin-2-yl]-methylamino]methyl]-4-methyl-1,3-thiazol-2-yl]morpholin-4-yl]methyl]-1-methylpyridin-2-one is sourced from PubChem (CID 142506315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).