5-[4-[4-[(dimethylamino)methyl]-2-fluorophenoxy]-6-(2-ethyl-6-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]-1,3-thiazol-2-amine

C22H28FN7O2S — CID 123348224

IUPAC5-[4-[4-[(dimethylamino)methyl]-2-fluorophenoxy]-6-(2-ethyl-6-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]-1,3-thiazol-2-amine
SMILESCCC1CN(c2nc(Oc3ccc(CN(C)C)cc3F)nc(-c3cnc(N)s3)n2)CC(C)O1
InChIInChI=1S/C22H28FN7O2S/c1-5-15-12-30(10-13(2)31-15)21-26-19(18-9-25-20(24)33-18)27-22(28-21)32-17-7-6-14(8-16(17)23)11-29(3)4/h6-9,13,15H,5,10-12H2,1-4H3,(H2,24,25)
InChIKeyXYIGGYADTMBYMM-UHFFFAOYSA-N
MW473.58 g/mol
LogP3.57
Rot. Bonds7

About 5-[4-[4-[(dimethylamino)methyl]-2-fluorophenoxy]-6-(2-ethyl-6-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]-1,3-thiazol-2-amine

5-[4-[4-[(dimethylamino)methyl]-2-fluorophenoxy]-6-(2-ethyl-6-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]-1,3-thiazol-2-amine (PubChem CID 123348224) has the molecular formula C22H28FN7O2S and a molecular weight of 473.58 g/mol. Its IUPAC name is 5-[4-[4-[(dimethylamino)methyl]-2-fluorophenoxy]-6-(2-ethyl-6-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[4-[4-[(dimethylamino)methyl]-2-fluorophenoxy]-6-(2-ethyl-6-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]-1,3-thiazol-2-amine
PubChem CID123348224
Molecular FormulaC22H28FN7O2S
Molecular Weight473.58 g/mol
Exact Mass473.20
IUPAC Name5-[4-[4-[(dimethylamino)methyl]-2-fluorophenoxy]-6-(2-ethyl-6-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]-1,3-thiazol-2-amine
SMILESCCC1CN(c2nc(Oc3ccc(CN(C)C)cc3F)nc(-c3cnc(N)s3)n2)CC(C)O1
InChIInChI=1S/C22H28FN7O2S/c1-5-15-12-30(10-13(2)31-15)21-26-19(18-9-25-20(24)33-18)27-22(28-21)32-17-7-6-14(8-16(17)23)11-29(3)4/h6-9,13,15H,5,10-12H2,1-4H3,(H2,24,25)
InChIKeyXYIGGYADTMBYMM-UHFFFAOYSA-N
XLogP3.57
TPSA102.52 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[(dimethylamino)methyl]-2-fluorophenoxy]-6-(2-ethyl-6-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]-1,3-thiazol-2-amine?
The IUPAC name of 5-[4-[4-[(dimethylamino)methyl]-2-fluorophenoxy]-6-(2-ethyl-6-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]-1,3-thiazol-2-amine (CID 123348224) is 5-[4-[4-[(dimethylamino)methyl]-2-fluorophenoxy]-6-(2-ethyl-6-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[4-[4-[(dimethylamino)methyl]-2-fluorophenoxy]-6-(2-ethyl-6-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]-1,3-thiazol-2-amine?
The canonical SMILES for 5-[4-[4-[(dimethylamino)methyl]-2-fluorophenoxy]-6-(2-ethyl-6-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]-1,3-thiazol-2-amine is CCC1CN(c2nc(Oc3ccc(CN(C)C)cc3F)nc(-c3cnc(N)s3)n2)CC(C)O1.
What is the InChIKey of 5-[4-[4-[(dimethylamino)methyl]-2-fluorophenoxy]-6-(2-ethyl-6-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]-1,3-thiazol-2-amine?
The InChIKey is XYIGGYADTMBYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN7O2S/c1-5-15-12-30(10-13(2)31-15)21-26-19(18-9-25-20(24)33-18)27-22(28-21)32-17-7-6-14(8-16(17)23)11-29(3)4/h6-9,13,15H,5,10-12H2,1-4H3,(H2,24,25).
What are the key properties of 5-[4-[4-[(dimethylamino)methyl]-2-fluorophenoxy]-6-(2-ethyl-6-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]-1,3-thiazol-2-amine?
5-[4-[4-[(dimethylamino)methyl]-2-fluorophenoxy]-6-(2-ethyl-6-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]-1,3-thiazol-2-amine has a molecular weight of 473.58 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[(dimethylamino)methyl]-2-fluorophenoxy]-6-(2-ethyl-6-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]-1,3-thiazol-2-amine is sourced from PubChem (CID 123348224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).