diethyl 2-[5-(4-fluorophenyl)-6-methyl-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]propanedioate

C27H27FN4O4S — CID 68622433

IUPACdiethyl 2-[5-(4-fluorophenyl)-6-methyl-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1nc(NCc2cccc(C)n2)c2c(-c3ccc(F)cc3)c(C)sc2n1
InChIInChI=1S/C27H27FN4O4S/c1-5-35-26(33)22(27(34)36-6-2)24-31-23(29-14-19-9-7-8-15(3)30-19)21-20(16(4)37-25(21)32-24)17-10-12-18(28)13-11-17/h7-13,22H,5-6,14H2,1-4H3,(H,29,31,32)
InChIKeyHURHQMNRKTWOST-UHFFFAOYSA-N
MW522.60 g/mol
LogP5.33
Rot. Bonds9

About diethyl 2-[5-(4-fluorophenyl)-6-methyl-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]propanedioate

diethyl 2-[5-(4-fluorophenyl)-6-methyl-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]propanedioate (PubChem CID 68622433) has the molecular formula C27H27FN4O4S and a molecular weight of 522.60 g/mol. Its IUPAC name is diethyl 2-[5-(4-fluorophenyl)-6-methyl-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[5-(4-fluorophenyl)-6-methyl-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]propanedioate
PubChem CID68622433
Molecular FormulaC27H27FN4O4S
Molecular Weight522.60 g/mol
Exact Mass522.17
IUPAC Namediethyl 2-[5-(4-fluorophenyl)-6-methyl-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1nc(NCc2cccc(C)n2)c2c(-c3ccc(F)cc3)c(C)sc2n1
InChIInChI=1S/C27H27FN4O4S/c1-5-35-26(33)22(27(34)36-6-2)24-31-23(29-14-19-9-7-8-15(3)30-19)21-20(16(4)37-25(21)32-24)17-10-12-18(28)13-11-17/h7-13,22H,5-6,14H2,1-4H3,(H,29,31,32)
InChIKeyHURHQMNRKTWOST-UHFFFAOYSA-N
XLogP5.33
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.60
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[5-(4-fluorophenyl)-6-methyl-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]propanedioate?
The IUPAC name of diethyl 2-[5-(4-fluorophenyl)-6-methyl-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]propanedioate (CID 68622433) is diethyl 2-[5-(4-fluorophenyl)-6-methyl-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]propanedioate.
What is the SMILES notation for diethyl 2-[5-(4-fluorophenyl)-6-methyl-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]propanedioate?
The canonical SMILES for diethyl 2-[5-(4-fluorophenyl)-6-methyl-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]propanedioate is CCOC(=O)C(C(=O)OCC)c1nc(NCc2cccc(C)n2)c2c(-c3ccc(F)cc3)c(C)sc2n1.
What is the InChIKey of diethyl 2-[5-(4-fluorophenyl)-6-methyl-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]propanedioate?
The InChIKey is HURHQMNRKTWOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O4S/c1-5-35-26(33)22(27(34)36-6-2)24-31-23(29-14-19-9-7-8-15(3)30-19)21-20(16(4)37-25(21)32-24)17-10-12-18(28)13-11-17/h7-13,22H,5-6,14H2,1-4H3,(H,29,31,32).
What are the key properties of diethyl 2-[5-(4-fluorophenyl)-6-methyl-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]propanedioate?
diethyl 2-[5-(4-fluorophenyl)-6-methyl-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]propanedioate has a molecular weight of 522.60 g/mol, XLogP of 5.33, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[5-(4-fluorophenyl)-6-methyl-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]propanedioate is sourced from PubChem (CID 68622433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).