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

C17H16FN3O2S — CID 9195748

IUPACmethyl 4-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]butanoate
SMILESCOC(=O)CCCNc1ncnc2scc(-c3ccc(F)cc3)c12
InChIInChI=1S/C17H16FN3O2S/c1-23-14(22)3-2-8-19-16-15-13(9-24-17(15)21-10-20-16)11-4-6-12(18)7-5-11/h4-7,9-10H,2-3,8H2,1H3,(H,19,20,21)
InChIKeyBAJRCCUUAOMECZ-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.86
Rot. Bonds6

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

methyl 4-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]butanoate (PubChem CID 9195748) has the molecular formula C17H16FN3O2S and a molecular weight of 345.40 g/mol. Its IUPAC name is methyl 4-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]butanoate
PubChem CID9195748
Molecular FormulaC17H16FN3O2S
Molecular Weight345.40 g/mol
Exact Mass345.09
IUPAC Namemethyl 4-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]butanoate
SMILESCOC(=O)CCCNc1ncnc2scc(-c3ccc(F)cc3)c12
InChIInChI=1S/C17H16FN3O2S/c1-23-14(22)3-2-8-19-16-15-13(9-24-17(15)21-10-20-16)11-4-6-12(18)7-5-11/h4-7,9-10H,2-3,8H2,1H3,(H,19,20,21)
InChIKeyBAJRCCUUAOMECZ-UHFFFAOYSA-N
XLogP3.86
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]propanoate
CID 4963724
N-[2-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
CID 2527358
4-[[5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]butanoic acid
CID 28840699
3-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid
CID 28841900
methyl N-[4-[[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]carbamate
CID 60504750
methyl 3-[[2-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethylamino]methyl]benzoate
CID 11662066
N-cyclopropyl-2-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]acetamide
CID 9025411
dimethyl 5-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 21009153
N-[(2,5-dimethoxyphenyl)methyl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 46347907
5-(4-fluorophenyl)-N-[2-(1-methylimidazol-2-yl)ethyl]thieno[2,3-d]pyrimidin-4-amine
CID 75419576
N-(2-methoxyethyl)-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 2116537
5-(4-methoxyphenyl)-N-(3-phenylpropyl)thieno[2,3-d]pyrimidin-4-amine
CID 46347943

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]butanoate?
The IUPAC name of methyl 4-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]butanoate (CID 9195748) is methyl 4-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]butanoate.
What is the SMILES notation for methyl 4-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]butanoate?
The canonical SMILES for methyl 4-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]butanoate is COC(=O)CCCNc1ncnc2scc(-c3ccc(F)cc3)c12.
What is the InChIKey of methyl 4-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]butanoate?
The InChIKey is BAJRCCUUAOMECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O2S/c1-23-14(22)3-2-8-19-16-15-13(9-24-17(15)21-10-20-16)11-4-6-12(18)7-5-11/h4-7,9-10H,2-3,8H2,1H3,(H,19,20,21).
What are the key properties of methyl 4-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]butanoate?
methyl 4-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]butanoate has a molecular weight of 345.40 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]butanoate is sourced from PubChem (CID 9195748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).