5-amino-4-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-6-carboxamide

C21H15F3N6O2S — CID 57403038

IUPAC5-amino-4-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESNC(=O)c1sc2ncnc(-c3cccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)c3)c2c1N
InChIInChI=1S/C21H15F3N6O2S/c22-21(23,24)11-4-6-12(7-5-11)29-20(32)30-13-3-1-2-10(8-13)16-14-15(25)17(18(26)31)33-19(14)28-9-27-16/h1-9H,25H2,(H2,26,31)(H2,29,30,32)
InChIKeyWIXLTAQIFOIEBA-UHFFFAOYSA-N
MW472.45 g/mol
LogP4.70
Rot. Bonds4

About 5-amino-4-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-6-carboxamide

5-amino-4-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 57403038) has the molecular formula C21H15F3N6O2S and a molecular weight of 472.45 g/mol. Its IUPAC name is 5-amino-4-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name5-amino-4-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID57403038
Molecular FormulaC21H15F3N6O2S
Molecular Weight472.45 g/mol
Exact Mass472.09
IUPAC Name5-amino-4-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESNC(=O)c1sc2ncnc(-c3cccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)c3)c2c1N
InChIInChI=1S/C21H15F3N6O2S/c22-21(23,24)11-4-6-12(7-5-11)29-20(32)30-13-3-1-2-10(8-13)16-14-15(25)17(18(26)31)33-19(14)28-9-27-16/h1-9H,25H2,(H2,26,31)(H2,29,30,32)
InChIKeyWIXLTAQIFOIEBA-UHFFFAOYSA-N
XLogP4.70
TPSA136.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.45
LogP ≤ 54.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 5-amino-4-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-6-carboxamide with MolForge

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Related Compounds

Thienopyrimidine deriv. 70
CID 6539978
Thienopyrimidine deriv. 24
CID 6540001
Thienopyrimidine deriv. 28
CID 6540005
Thienopyrimidine deriv. 51
CID 6540006
Thienopyrimidine deriv. 52
CID 6540007
Thienopyrimidine deriv. 95
CID 6540028
1-[4-(4-Aminothieno[2,3-D]pyrimidin-5-Yl)phenyl]-3-[2-Fluoro-5-(Trifluoromethyl)phenyl]urea
CID 9868229
Pmid20346665C24
CID 46866191
Pmid20346665C27
CID 46866192
13-(Dimethylamino)-5-(4-methylphenyl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 57559287
Thienopyrimidine deriv. 53
CID 6540008
Thienopyrimidine deriv. 7
CID 6539969

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 5-amino-4-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-6-carboxamide (CID 57403038) is 5-amino-4-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 5-amino-4-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 5-amino-4-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-6-carboxamide is NC(=O)c1sc2ncnc(-c3cccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)c3)c2c1N.
What is the InChIKey of 5-amino-4-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is WIXLTAQIFOIEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N6O2S/c22-21(23,24)11-4-6-12(7-5-11)29-20(32)30-13-3-1-2-10(8-13)16-14-15(25)17(18(26)31)33-19(14)28-9-27-16/h1-9H,25H2,(H2,26,31)(H2,29,30,32).
What are the key properties of 5-amino-4-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-6-carboxamide?
5-amino-4-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 472.45 g/mol, XLogP of 4.70, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 57403038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).