N-(2,6-dimethylphenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]thieno[3,2-d]pyrimidin-2-yl]amino]benzamide

C28H21F3N4O2S — CID 118706754

IUPACN-(2,6-dimethylphenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]thieno[3,2-d]pyrimidin-2-yl]amino]benzamide
SMILESCc1cccc(C)c1NC(=O)c1ccc(Nc2nc(-c3ccc(OC(F)(F)F)cc3)c3sccc3n2)cc1
InChIInChI=1S/C28H21F3N4O2S/c1-16-4-3-5-17(2)23(16)34-26(36)19-6-10-20(11-7-19)32-27-33-22-14-15-38-25(22)24(35-27)18-8-12-21(13-9-18)37-28(29,30)31/h3-15H,1-2H3,(H,34,36)(H,32,33,35)
InChIKeyXUDCEQKGGVNLEE-UHFFFAOYSA-N
MW534.56 g/mol
LogP7.87
Rot. Bonds6

About N-(2,6-dimethylphenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]thieno[3,2-d]pyrimidin-2-yl]amino]benzamide

N-(2,6-dimethylphenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]thieno[3,2-d]pyrimidin-2-yl]amino]benzamide (PubChem CID 118706754) has the molecular formula C28H21F3N4O2S and a molecular weight of 534.56 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]thieno[3,2-d]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]thieno[3,2-d]pyrimidin-2-yl]amino]benzamide
PubChem CID118706754
Molecular FormulaC28H21F3N4O2S
Molecular Weight534.56 g/mol
Exact Mass534.13
IUPAC NameN-(2,6-dimethylphenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]thieno[3,2-d]pyrimidin-2-yl]amino]benzamide
SMILESCc1cccc(C)c1NC(=O)c1ccc(Nc2nc(-c3ccc(OC(F)(F)F)cc3)c3sccc3n2)cc1
InChIInChI=1S/C28H21F3N4O2S/c1-16-4-3-5-17(2)23(16)34-26(36)19-6-10-20(11-7-19)32-27-33-22-14-15-38-25(22)24(35-27)18-8-12-21(13-9-18)37-28(29,30)31/h3-15H,1-2H3,(H,34,36)(H,32,33,35)
InChIKeyXUDCEQKGGVNLEE-UHFFFAOYSA-N
XLogP7.87
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.56
LogP ≤ 57.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,6-dimethylphenyl)-4-[[4-propyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 72724859
N-(2,6-dimethylphenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidin-2-yl]amino]benzamide
CID 118706755
N-(2,6-dimethylphenyl)-4-[[4-methyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 72724857
3-[[4-[[4-[4-[(E)-2-cyanovinyl]-2,6-dimethyl-phenoxy]thieno[3,2-d]pyrimidin-2-yl]amino]-1-piperidyl]methyl]benzamide
CID 129908739
N-(2,6-dimethylphenyl)-4-[[4,5-dimethyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 72724783
N-[5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-2-methylphenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 76310508
N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]thieno[3,2-d]pyrimidin-2-yl]amino]benzamide
CID 118706750
N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidin-2-yl]amino]benzamide
CID 118706751
N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidin-2-yl]amino]benzamide
CID 118706752
4-[[4-[[4-(2,4,6-Trimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino]-1-piperidyl]methyl]benzamide
CID 129907693
3-[[4-[[4-(2,4,6-Trimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino]-1-piperidyl]methyl]benzamide
CID 129907703
3-[[[4-[[4-(4-Cyano-2,6-dimethyl-phenoxy)thieno[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]benzamide
CID 129908819

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]thieno[3,2-d]pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-(2,6-dimethylphenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]thieno[3,2-d]pyrimidin-2-yl]amino]benzamide (CID 118706754) is N-(2,6-dimethylphenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]thieno[3,2-d]pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]thieno[3,2-d]pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]thieno[3,2-d]pyrimidin-2-yl]amino]benzamide is Cc1cccc(C)c1NC(=O)c1ccc(Nc2nc(-c3ccc(OC(F)(F)F)cc3)c3sccc3n2)cc1.
What is the InChIKey of N-(2,6-dimethylphenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]thieno[3,2-d]pyrimidin-2-yl]amino]benzamide?
The InChIKey is XUDCEQKGGVNLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3N4O2S/c1-16-4-3-5-17(2)23(16)34-26(36)19-6-10-20(11-7-19)32-27-33-22-14-15-38-25(22)24(35-27)18-8-12-21(13-9-18)37-28(29,30)31/h3-15H,1-2H3,(H,34,36)(H,32,33,35).
What are the key properties of N-(2,6-dimethylphenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]thieno[3,2-d]pyrimidin-2-yl]amino]benzamide?
N-(2,6-dimethylphenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]thieno[3,2-d]pyrimidin-2-yl]amino]benzamide has a molecular weight of 534.56 g/mol, XLogP of 7.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]thieno[3,2-d]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 118706754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).