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

C22H17F3N6O2S — CID 69162377

IUPAC4-amino-N-[3-[[[3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-5-carboxamide
SMILESNc1ncnc2scc(C(=O)Nc3cccc(CNC(=O)Nc4cccc(C(F)(F)F)c4)c3)c12
InChIInChI=1S/C22H17F3N6O2S/c23-22(24,25)13-4-2-6-15(8-13)31-21(33)27-9-12-3-1-5-14(7-12)30-19(32)16-10-34-20-17(16)18(26)28-11-29-20/h1-8,10-11H,9H2,(H,30,32)(H2,26,28,29)(H2,27,31,33)
InChIKeyFHJQAIZPGVEAMI-UHFFFAOYSA-N
MW486.48 g/mol
LogP4.87
Rot. Bonds5

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

4-amino-N-[3-[[[3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-5-carboxamide (PubChem CID 69162377) has the molecular formula C22H17F3N6O2S and a molecular weight of 486.48 g/mol. Its IUPAC name is 4-amino-N-[3-[[[3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-amino-N-[3-[[[3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-5-carboxamide
PubChem CID69162377
Molecular FormulaC22H17F3N6O2S
Molecular Weight486.48 g/mol
Exact Mass486.11
IUPAC Name4-amino-N-[3-[[[3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-5-carboxamide
SMILESNc1ncnc2scc(C(=O)Nc3cccc(CNC(=O)Nc4cccc(C(F)(F)F)c4)c3)c12
InChIInChI=1S/C22H17F3N6O2S/c23-22(24,25)13-4-2-6-15(8-13)31-21(33)27-9-12-3-1-5-14(7-12)30-19(32)16-10-34-20-17(16)18(26)28-11-29-20/h1-8,10-11H,9H2,(H,30,32)(H2,26,28,29)(H2,27,31,33)
InChIKeyFHJQAIZPGVEAMI-UHFFFAOYSA-N
XLogP4.87
TPSA122.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.48
LogP ≤ 54.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

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
3-amino-1-methyl-N-[3-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]indazole-4-carboxamide
CID 25175157
1-[[3-(3-aminoindazol-1-yl)phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 151196094
3-amino-7-methoxy-N-[3-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]-1,2-benzoxazole-4-carboxamide
CID 25174826
1-(pyridin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 2897923
ethyl 4-[[3-(trifluoromethyl)phenyl]methylamino]thieno[2,3-d]pyrimidine-5-carboxylate
CID 84556426
4-amino-N-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-5-carboxamide
CID 69160394
2-amino-N-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 141271063
1-[3-(trifluoromethyl)phenyl]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
CID 90486688
1-(4-methylphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 4531191
2-amino-5-chloro-N-[3-(trifluoromethyl)phenyl]pyridine-4-carboxamide
CID 114921483

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[3-[[[3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of 4-amino-N-[3-[[[3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-5-carboxamide (CID 69162377) is 4-amino-N-[3-[[[3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-amino-N-[3-[[[3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for 4-amino-N-[3-[[[3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-5-carboxamide is Nc1ncnc2scc(C(=O)Nc3cccc(CNC(=O)Nc4cccc(C(F)(F)F)c4)c3)c12.
What is the InChIKey of 4-amino-N-[3-[[[3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is FHJQAIZPGVEAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N6O2S/c23-22(24,25)13-4-2-6-15(8-13)31-21(33)27-9-12-3-1-5-14(7-12)30-19(32)16-10-34-20-17(16)18(26)28-11-29-20/h1-8,10-11H,9H2,(H,30,32)(H2,26,28,29)(H2,27,31,33).
What are the key properties of 4-amino-N-[3-[[[3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-5-carboxamide?
4-amino-N-[3-[[[3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 486.48 g/mol, XLogP of 4.87, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[3-[[[3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 69162377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).