methyl 3-[[2-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethylamino]methyl]benzoate

C23H21FN4O2S — CID 11662066

IUPACmethyl 3-[[2-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethylamino]methyl]benzoate
SMILESCOC(=O)c1cccc(CNCCNc2ncnc3scc(-c4ccc(F)cc4)c23)c1
InChIInChI=1S/C23H21FN4O2S/c1-30-23(29)17-4-2-3-15(11-17)12-25-9-10-26-21-20-19(13-31-22(20)28-14-27-21)16-5-7-18(24)8-6-16/h2-8,11,13-14,25H,9-10,12H2,1H3,(H,26,27,28)
InChIKeyXLCOCKURZARQRW-UHFFFAOYSA-N
MW436.51 g/mol
LogP4.49
Rot. Bonds8

About methyl 3-[[2-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethylamino]methyl]benzoate

methyl 3-[[2-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethylamino]methyl]benzoate (PubChem CID 11662066) has the molecular formula C23H21FN4O2S and a molecular weight of 436.51 g/mol. Its IUPAC name is methyl 3-[[2-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethylamino]methyl]benzoate
PubChem CID11662066
Molecular FormulaC23H21FN4O2S
Molecular Weight436.51 g/mol
Exact Mass436.14
IUPAC Namemethyl 3-[[2-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethylamino]methyl]benzoate
SMILESCOC(=O)c1cccc(CNCCNc2ncnc3scc(-c4ccc(F)cc4)c23)c1
InChIInChI=1S/C23H21FN4O2S/c1-30-23(29)17-4-2-3-15(11-17)12-25-9-10-26-21-20-19(13-31-22(20)28-14-27-21)16-5-7-18(24)8-6-16/h2-8,11,13-14,25H,9-10,12H2,1H3,(H,26,27,28)
InChIKeyXLCOCKURZARQRW-UHFFFAOYSA-N
XLogP4.49
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 3-[[2-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethylamino]methyl]benzoate with MolForge

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Related Compounds

methyl 3-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate
CID 20997970
N-[2-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
CID 2527358
dimethyl 5-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 21009153
methyl 3-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]propanoate
CID 4963724
methyl 5-[[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]-2-methoxybenzoate
CID 18282558
3-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid
CID 28841900
methyl 5-[3-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropoxy]pyridine-3-carboxylate
CID 11503064
4-[[5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]butanoic acid
CID 28840699
5-(4-methylphenyl)-N-(2-phenylethyl)thieno[2,3-d]pyrimidin-4-amine
CID 705842
methyl 4-chloro-3-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 21011894
methyl 3-[(4-fluoroanilino)methyl]benzoate
CID 86720703
N-cyclopropyl-2-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]acetamide
CID 9025411

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethylamino]methyl]benzoate?
The IUPAC name of methyl 3-[[2-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethylamino]methyl]benzoate (CID 11662066) is methyl 3-[[2-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethylamino]methyl]benzoate.
What is the SMILES notation for methyl 3-[[2-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethylamino]methyl]benzoate?
The canonical SMILES for methyl 3-[[2-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethylamino]methyl]benzoate is COC(=O)c1cccc(CNCCNc2ncnc3scc(-c4ccc(F)cc4)c23)c1.
What is the InChIKey of methyl 3-[[2-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethylamino]methyl]benzoate?
The InChIKey is XLCOCKURZARQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O2S/c1-30-23(29)17-4-2-3-15(11-17)12-25-9-10-26-21-20-19(13-31-22(20)28-14-27-21)16-5-7-18(24)8-6-16/h2-8,11,13-14,25H,9-10,12H2,1H3,(H,26,27,28).
What are the key properties of methyl 3-[[2-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethylamino]methyl]benzoate?
methyl 3-[[2-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethylamino]methyl]benzoate has a molecular weight of 436.51 g/mol, XLogP of 4.49, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethylamino]methyl]benzoate is sourced from PubChem (CID 11662066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).