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

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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).