1-[4-[4-amino-6-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

C24H22F4N6OS — CID 69058182

IUPAC1-[4-[4-amino-6-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESCN(C)CCc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1
InChIInChI=1S/C24H22F4N6OS/c1-34(2)10-9-18-19(20-21(29)30-12-31-22(20)36-18)13-3-6-15(7-4-13)32-23(35)33-17-11-14(24(26,27)28)5-8-16(17)25/h3-8,11-12H,9-10H2,1-2H3,(H2,29,30,31)(H2,32,33,35)
InChIKeyATJKGCQERNGMBU-UHFFFAOYSA-N
MW518.54 g/mol
LogP5.85
Rot. Bonds6

About 1-[4-[4-amino-6-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

1-[4-[4-amino-6-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (PubChem CID 69058182) has the molecular formula C24H22F4N6OS and a molecular weight of 518.54 g/mol. Its IUPAC name is 1-[4-[4-amino-6-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[4-amino-6-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
PubChem CID69058182
Molecular FormulaC24H22F4N6OS
Molecular Weight518.54 g/mol
Exact Mass518.15
IUPAC Name1-[4-[4-amino-6-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESCN(C)CCc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1
InChIInChI=1S/C24H22F4N6OS/c1-34(2)10-9-18-19(20-21(29)30-12-31-22(20)36-18)13-3-6-15(7-4-13)32-23(35)33-17-11-14(24(26,27)28)5-8-16(17)25/h3-8,11-12H,9-10H2,1-2H3,(H2,29,30,31)(H2,32,33,35)
InChIKeyATJKGCQERNGMBU-UHFFFAOYSA-N
XLogP5.85
TPSA96.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.54
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea
CID 69058067
3-[4-amino-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[2,3-d]pyrimidin-6-yl]-N-[2-(diethylamino)ethyl]propanamide
CID 69062279
1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 166169667
1-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(4-methylsulfanylphenyl)urea
CID 69056645
(E)-N-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 69058611
1-[4-(4-amino-7-methylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 163619460
1-[4-[4-amino-7-(diethylaminomethyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 18451289
1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 69058667
1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(4-fluorophenyl)urea
CID 6539995
1-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-hydroxy-4-methylphenyl)urea
CID 69062505
1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 11690518
1-[4-[4-amino-6-[[4-(dimethylamino)phenyl]methyl]thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-ethylphenyl)urea
CID 69062002

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-6-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[4-amino-6-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (CID 69058182) is 1-[4-[4-amino-6-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[4-amino-6-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[4-amino-6-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is CN(C)CCc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1.
What is the InChIKey of 1-[4-[4-amino-6-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The InChIKey is ATJKGCQERNGMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F4N6OS/c1-34(2)10-9-18-19(20-21(29)30-12-31-22(20)36-18)13-3-6-15(7-4-13)32-23(35)33-17-11-14(24(26,27)28)5-8-16(17)25/h3-8,11-12H,9-10H2,1-2H3,(H2,29,30,31)(H2,32,33,35).
What are the key properties of 1-[4-[4-amino-6-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
1-[4-[4-amino-6-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 518.54 g/mol, XLogP of 5.85, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-6-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 69058182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).