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

C21H15F3N6O2S — CID 69159899

IUPAC4-amino-N-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-5-carboxamide
SMILESNc1ncnc2scc(C(=O)Nc3ccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)cc3)c12
InChIInChI=1S/C21H15F3N6O2S/c22-21(23,24)11-1-3-13(4-2-11)29-20(32)30-14-7-5-12(6-8-14)28-18(31)15-9-33-19-16(15)17(25)26-10-27-19/h1-10H,(H,28,31)(H2,25,26,27)(H2,29,30,32)
InChIKeyOBMTZRNYVKRKLI-UHFFFAOYSA-N
MW472.45 g/mol
LogP5.19
Rot. Bonds4

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

4-amino-N-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-5-carboxamide (PubChem CID 69159899) has the molecular formula C21H15F3N6O2S and a molecular weight of 472.45 g/mol. Its IUPAC name is 4-amino-N-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-amino-N-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-5-carboxamide
PubChem CID69159899
Molecular FormulaC21H15F3N6O2S
Molecular Weight472.45 g/mol
Exact Mass472.09
IUPAC Name4-amino-N-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-5-carboxamide
SMILESNc1ncnc2scc(C(=O)Nc3ccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)cc3)c12
InChIInChI=1S/C21H15F3N6O2S/c22-21(23,24)11-1-3-13(4-2-11)29-20(32)30-14-7-5-12(6-8-14)28-18(31)15-9-33-19-16(15)17(25)26-10-27-19/h1-10H,(H,28,31)(H2,25,26,27)(H2,29,30,32)
InChIKeyOBMTZRNYVKRKLI-UHFFFAOYSA-N
XLogP5.19
TPSA122.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.45
LogP ≤ 55.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-N-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-5-carboxamide
CID 69160394
4-amino-N-[3-[[[3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-5-carboxamide
CID 69162377
4-amino-N-[3-[(3-fluorophenyl)carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-5-carboxamide
CID 69454538
1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 10127473
CID 87724676
CID 87724676
2-amino-5-bromo-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 62151819
1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 11339648
4-amino-N-methyl-N-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-5-carboxamide
CID 69456366
1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea
CID 69058067
1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 69058667
5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine
CID 91389910
1-(5-iodo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 1471569

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of 4-amino-N-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-5-carboxamide (CID 69159899) is 4-amino-N-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-amino-N-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for 4-amino-N-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-5-carboxamide is Nc1ncnc2scc(C(=O)Nc3ccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)cc3)c12.
What is the InChIKey of 4-amino-N-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is OBMTZRNYVKRKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N6O2S/c22-21(23,24)11-1-3-13(4-2-11)29-20(32)30-14-7-5-12(6-8-14)28-18(31)15-9-33-19-16(15)17(25)26-10-27-19/h1-10H,(H,28,31)(H2,25,26,27)(H2,29,30,32).
What are the key properties of 4-amino-N-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-5-carboxamide?
4-amino-N-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 472.45 g/mol, XLogP of 5.19, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 69159899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).