1-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]urea

C19H15F3N6OS2 — CID 142688456

IUPAC1-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1ncc(CCNc2ncnc3ccsc23)s1
InChIInChI=1S/C19H15F3N6OS2/c20-19(21,22)11-1-3-12(4-2-11)27-17(29)28-18-24-9-13(31-18)5-7-23-16-15-14(6-8-30-15)25-10-26-16/h1-4,6,8-10H,5,7H2,(H,23,25,26)(H2,24,27,28,29)
InChIKeyFSTDLFUTXGEZLB-UHFFFAOYSA-N
MW464.50 g/mol
LogP5.47
Rot. Bonds6

About 1-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]urea

1-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 142688456) has the molecular formula C19H15F3N6OS2 and a molecular weight of 464.50 g/mol. Its IUPAC name is 1-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID142688456
Molecular FormulaC19H15F3N6OS2
Molecular Weight464.50 g/mol
Exact Mass464.07
IUPAC Name1-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1ncc(CCNc2ncnc3ccsc23)s1
InChIInChI=1S/C19H15F3N6OS2/c20-19(21,22)11-1-3-12(4-2-11)27-17(29)28-18-24-9-13(31-18)5-7-23-16-15-14(6-8-30-15)25-10-26-16/h1-4,6,8-10H,5,7H2,(H,23,25,26)(H2,24,27,28,29)
InChIKeyFSTDLFUTXGEZLB-UHFFFAOYSA-N
XLogP5.47
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.50
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 25138105
1-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)penta-2,4-dienyl]urea
CID 141153218
tert-butyl 3,6-dihydro-2H-pyridine-1-carboxylate;1-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 86603175
1-[5-(2-thieno[3,2-d]pyrimidin-4-yloxyethyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 143208161
1-[5-[2-[[6-(1,2,3,6-tetrahydropyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 143208147
[3-chloro-N-[[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]carbamoyl]anilino] methanesulfonate
CID 118511921
N-[5-[2-[(1-ethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-1,3-thiazol-2-yl]-3-(trifluoromethyl)benzamide
CID 88954317
1-[3-(fluoromethyl)phenyl]-3-[5-[2-[[6-(1-methyltriazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]urea
CID 89145748
N-[5-[2-[(1-ethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-1,3-thiazol-2-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 88954318
1-(3-chlorophenyl)-3-[5-[2-[[1-(2-hydroxyethyl)pyrazolo[4,5-d]pyrimidin-7-yl]amino]ethyl]-1,3-thiazol-2-yl]urea
CID 88954343
1-(3-chlorophenyl)-1-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea
CID 156579181
7-chloro-1-methylpyrazolo[4,5-d]pyrimidine;1-(3-chlorophenyl)-3-[5-[2-[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-1,3-thiazol-2-yl]urea
CID 161124246

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]urea (CID 142688456) is 1-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ncc(CCNc2ncnc3ccsc23)s1.
What is the InChIKey of 1-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is FSTDLFUTXGEZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N6OS2/c20-19(21,22)11-1-3-12(4-2-11)27-17(29)28-18-24-9-13(31-18)5-7-23-16-15-14(6-8-30-15)25-10-26-16/h1-4,6,8-10H,5,7H2,(H,23,25,26)(H2,24,27,28,29).
What are the key properties of 1-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 464.50 g/mol, XLogP of 5.47, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 142688456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).