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

C24H23FN4O2S — CID 68623608

IUPACethyl 2-[5-(4-fluorophenyl)-6-methyl-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]acetate
SMILESCCOC(=O)Cc1nc(NCc2cccc(C)n2)c2c(-c3ccc(F)cc3)c(C)sc2n1
InChIInChI=1S/C24H23FN4O2S/c1-4-31-20(30)12-19-28-23(26-13-18-7-5-6-14(2)27-18)22-21(15(3)32-24(22)29-19)16-8-10-17(25)11-9-16/h5-11H,4,12-13H2,1-3H3,(H,26,28,29)
InChIKeyLESUOVMEAXKTNT-UHFFFAOYSA-N
MW450.54 g/mol
LogP5.23
Rot. Bonds7

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

ethyl 2-[5-(4-fluorophenyl)-6-methyl-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]acetate (PubChem CID 68623608) has the molecular formula C24H23FN4O2S and a molecular weight of 450.54 g/mol. Its IUPAC name is ethyl 2-[5-(4-fluorophenyl)-6-methyl-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(4-fluorophenyl)-6-methyl-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]acetate
PubChem CID68623608
Molecular FormulaC24H23FN4O2S
Molecular Weight450.54 g/mol
Exact Mass450.15
IUPAC Nameethyl 2-[5-(4-fluorophenyl)-6-methyl-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]acetate
SMILESCCOC(=O)Cc1nc(NCc2cccc(C)n2)c2c(-c3ccc(F)cc3)c(C)sc2n1
InChIInChI=1S/C24H23FN4O2S/c1-4-31-20(30)12-19-28-23(26-13-18-7-5-6-14(2)27-18)22-21(15(3)32-24(22)29-19)16-8-10-17(25)11-9-16/h5-11H,4,12-13H2,1-3H3,(H,26,28,29)
InChIKeyLESUOVMEAXKTNT-UHFFFAOYSA-N
XLogP5.23
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.54
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(4-fluorophenyl)-6-methyl-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]acetate?
The IUPAC name of ethyl 2-[5-(4-fluorophenyl)-6-methyl-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]acetate (CID 68623608) is ethyl 2-[5-(4-fluorophenyl)-6-methyl-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[5-(4-fluorophenyl)-6-methyl-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]acetate?
The canonical SMILES for ethyl 2-[5-(4-fluorophenyl)-6-methyl-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]acetate is CCOC(=O)Cc1nc(NCc2cccc(C)n2)c2c(-c3ccc(F)cc3)c(C)sc2n1.
What is the InChIKey of ethyl 2-[5-(4-fluorophenyl)-6-methyl-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]acetate?
The InChIKey is LESUOVMEAXKTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O2S/c1-4-31-20(30)12-19-28-23(26-13-18-7-5-6-14(2)27-18)22-21(15(3)32-24(22)29-19)16-8-10-17(25)11-9-16/h5-11H,4,12-13H2,1-3H3,(H,26,28,29).
What are the key properties of ethyl 2-[5-(4-fluorophenyl)-6-methyl-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]acetate?
ethyl 2-[5-(4-fluorophenyl)-6-methyl-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]acetate has a molecular weight of 450.54 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(4-fluorophenyl)-6-methyl-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]acetate is sourced from PubChem (CID 68623608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).