methyl 4-[[4-[4-(trifluoromethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzoate

C21H15F3N4O3 — CID 141373883

IUPACmethyl 4-[[4-[4-(trifluoromethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(-c3ccc(OC(F)(F)F)cc3)c3[nH]ccc3n2)cc1
InChIInChI=1S/C21H15F3N4O3/c1-30-19(29)13-2-6-14(7-3-13)26-20-27-16-10-11-25-18(16)17(28-20)12-4-8-15(9-5-12)31-21(22,23)24/h2-11,25H,1H3,(H,26,27,28)
InChIKeyASIRFRZHMFTWLU-UHFFFAOYSA-N
MW428.37 g/mol
LogP5.05
Rot. Bonds5

About methyl 4-[[4-[4-(trifluoromethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzoate

methyl 4-[[4-[4-(trifluoromethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzoate (PubChem CID 141373883) has the molecular formula C21H15F3N4O3 and a molecular weight of 428.37 g/mol. Its IUPAC name is methyl 4-[[4-[4-(trifluoromethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[4-(trifluoromethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzoate
PubChem CID141373883
Molecular FormulaC21H15F3N4O3
Molecular Weight428.37 g/mol
Exact Mass428.11
IUPAC Namemethyl 4-[[4-[4-(trifluoromethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(-c3ccc(OC(F)(F)F)cc3)c3[nH]ccc3n2)cc1
InChIInChI=1S/C21H15F3N4O3/c1-30-19(29)13-2-6-14(7-3-13)26-20-27-16-10-11-25-18(16)17(28-20)12-4-8-15(9-5-12)31-21(22,23)24/h2-11,25H,1H3,(H,26,27,28)
InChIKeyASIRFRZHMFTWLU-UHFFFAOYSA-N
XLogP5.05
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.37
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[4-[4-(trifluoromethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzoate with MolForge

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Related Compounds

N-methyl-4-[(2-{[4-(trifluoromethyl)phenyl]amino}-1H-1,3-benzodiazol-5-yl)oxy]pyridine-2-carboxamide
CID 22040627
N-(2-methylphenyl)-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 72724932
N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[6-[4-(trifluoromethoxy)phenyl]-7H-purin-2-yl]amino]benzamide
CID 118706738
N-[2-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 76325055
N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[6-[4-(trifluoromethoxy)phenyl]-7H-purin-2-yl]amino]benzamide
CID 118706739
[6-(2,4-Difluoro-phenylamino)-pyridin-3-yl]-(6-methoxy-2-methyl-3H-benzoimidazol-5-yl)-methanone
CID 10111212
4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-yl}-5H-pyrimido[5,4-b]indole-8-carboxylic acid methyl ester
CID 11247947
methyl 3-(6-(2-aminopyrimidin-4-yl)-1H-benzo[d]imidazol-2-yl)-3,4-dihydro-2H-chromene-6-carboxylate
CID 44129169
N-(2,6-dimethylphenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 72724784
N-(2,6-dimethylphenyl)-4-[[5-ethyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 72724860
N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 72724985
N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 72724986

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[4-(trifluoromethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 4-[[4-[4-(trifluoromethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzoate (CID 141373883) is methyl 4-[[4-[4-(trifluoromethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[4-[4-(trifluoromethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[4-[4-(trifluoromethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzoate is COC(=O)c1ccc(Nc2nc(-c3ccc(OC(F)(F)F)cc3)c3[nH]ccc3n2)cc1.
What is the InChIKey of methyl 4-[[4-[4-(trifluoromethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzoate?
The InChIKey is ASIRFRZHMFTWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O3/c1-30-19(29)13-2-6-14(7-3-13)26-20-27-16-10-11-25-18(16)17(28-20)12-4-8-15(9-5-12)31-21(22,23)24/h2-11,25H,1H3,(H,26,27,28).
What are the key properties of methyl 4-[[4-[4-(trifluoromethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzoate?
methyl 4-[[4-[4-(trifluoromethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzoate has a molecular weight of 428.37 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[4-(trifluoromethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 141373883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).