methyl 4-fluoro-3-methoxy-5-[2-[2-[4-(2-oxopiperidin-1-yl)anilino]pyrimidin-5-yl]ethyl]benzoate

C26H27FN4O4 — CID 90419098

IUPACmethyl 4-fluoro-3-methoxy-5-[2-[2-[4-(2-oxopiperidin-1-yl)anilino]pyrimidin-5-yl]ethyl]benzoate
SMILESCOC(=O)c1cc(CCc2cnc(Nc3ccc(N4CCCCC4=O)cc3)nc2)c(F)c(OC)c1
InChIInChI=1S/C26H27FN4O4/c1-34-22-14-19(25(33)35-2)13-18(24(22)27)7-6-17-15-28-26(29-16-17)30-20-8-10-21(11-9-20)31-12-4-3-5-23(31)32/h8-11,13-16H,3-7,12H2,1-2H3,(H,28,29,30)
InChIKeyHQXCLJXGZPUIMS-UHFFFAOYSA-N
MW478.52 g/mol
LogP4.46
Rot. Bonds8

About methyl 4-fluoro-3-methoxy-5-[2-[2-[4-(2-oxopiperidin-1-yl)anilino]pyrimidin-5-yl]ethyl]benzoate

methyl 4-fluoro-3-methoxy-5-[2-[2-[4-(2-oxopiperidin-1-yl)anilino]pyrimidin-5-yl]ethyl]benzoate (PubChem CID 90419098) has the molecular formula C26H27FN4O4 and a molecular weight of 478.52 g/mol. Its IUPAC name is methyl 4-fluoro-3-methoxy-5-[2-[2-[4-(2-oxopiperidin-1-yl)anilino]pyrimidin-5-yl]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-3-methoxy-5-[2-[2-[4-(2-oxopiperidin-1-yl)anilino]pyrimidin-5-yl]ethyl]benzoate
PubChem CID90419098
Molecular FormulaC26H27FN4O4
Molecular Weight478.52 g/mol
Exact Mass478.20
IUPAC Namemethyl 4-fluoro-3-methoxy-5-[2-[2-[4-(2-oxopiperidin-1-yl)anilino]pyrimidin-5-yl]ethyl]benzoate
SMILESCOC(=O)c1cc(CCc2cnc(Nc3ccc(N4CCCCC4=O)cc3)nc2)c(F)c(OC)c1
InChIInChI=1S/C26H27FN4O4/c1-34-22-14-19(25(33)35-2)13-18(24(22)27)7-6-17-15-28-26(29-16-17)30-20-8-10-21(11-9-20)31-12-4-3-5-23(31)32/h8-11,13-16H,3-7,12H2,1-2H3,(H,28,29,30)
InChIKeyHQXCLJXGZPUIMS-UHFFFAOYSA-N
XLogP4.46
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-3-methoxy-5-[2-[2-[4-(2-oxopiperidin-1-yl)anilino]pyrimidin-5-yl]ethyl]benzoate?
The IUPAC name of methyl 4-fluoro-3-methoxy-5-[2-[2-[4-(2-oxopiperidin-1-yl)anilino]pyrimidin-5-yl]ethyl]benzoate (CID 90419098) is methyl 4-fluoro-3-methoxy-5-[2-[2-[4-(2-oxopiperidin-1-yl)anilino]pyrimidin-5-yl]ethyl]benzoate.
What is the SMILES notation for methyl 4-fluoro-3-methoxy-5-[2-[2-[4-(2-oxopiperidin-1-yl)anilino]pyrimidin-5-yl]ethyl]benzoate?
The canonical SMILES for methyl 4-fluoro-3-methoxy-5-[2-[2-[4-(2-oxopiperidin-1-yl)anilino]pyrimidin-5-yl]ethyl]benzoate is COC(=O)c1cc(CCc2cnc(Nc3ccc(N4CCCCC4=O)cc3)nc2)c(F)c(OC)c1.
What is the InChIKey of methyl 4-fluoro-3-methoxy-5-[2-[2-[4-(2-oxopiperidin-1-yl)anilino]pyrimidin-5-yl]ethyl]benzoate?
The InChIKey is HQXCLJXGZPUIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O4/c1-34-22-14-19(25(33)35-2)13-18(24(22)27)7-6-17-15-28-26(29-16-17)30-20-8-10-21(11-9-20)31-12-4-3-5-23(31)32/h8-11,13-16H,3-7,12H2,1-2H3,(H,28,29,30).
What are the key properties of methyl 4-fluoro-3-methoxy-5-[2-[2-[4-(2-oxopiperidin-1-yl)anilino]pyrimidin-5-yl]ethyl]benzoate?
methyl 4-fluoro-3-methoxy-5-[2-[2-[4-(2-oxopiperidin-1-yl)anilino]pyrimidin-5-yl]ethyl]benzoate has a molecular weight of 478.52 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-3-methoxy-5-[2-[2-[4-(2-oxopiperidin-1-yl)anilino]pyrimidin-5-yl]ethyl]benzoate is sourced from PubChem (CID 90419098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).