methyl 6-[[6-(2-fluorophenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexanoate

C26H26FN3O4 — CID 25096666

IUPACmethyl 6-[[6-(2-fluorophenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexanoate
SMILESCOC(=O)CCCCCNc1ncnc2oc(-c3ccccc3F)c(-c3ccc(OC)cc3)c12
InChIInChI=1S/C26H26FN3O4/c1-32-18-13-11-17(12-14-18)22-23-25(28-15-7-3-4-10-21(31)33-2)29-16-30-26(23)34-24(22)19-8-5-6-9-20(19)27/h5-6,8-9,11-14,16H,3-4,7,10,15H2,1-2H3,(H,28,29,30)
InChIKeyFJPVLJLYMIJFKD-UHFFFAOYSA-N
MW463.51 g/mol
LogP5.85
Rot. Bonds10

About methyl 6-[[6-(2-fluorophenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexanoate

methyl 6-[[6-(2-fluorophenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexanoate (PubChem CID 25096666) has the molecular formula C26H26FN3O4 and a molecular weight of 463.51 g/mol. Its IUPAC name is methyl 6-[[6-(2-fluorophenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[[6-(2-fluorophenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexanoate
PubChem CID25096666
Molecular FormulaC26H26FN3O4
Molecular Weight463.51 g/mol
Exact Mass463.19
IUPAC Namemethyl 6-[[6-(2-fluorophenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexanoate
SMILESCOC(=O)CCCCCNc1ncnc2oc(-c3ccccc3F)c(-c3ccc(OC)cc3)c12
InChIInChI=1S/C26H26FN3O4/c1-32-18-13-11-17(12-14-18)22-23-25(28-15-7-3-4-10-21(31)33-2)29-16-30-26(23)34-24(22)19-8-5-6-9-20(19)27/h5-6,8-9,11-14,16H,3-4,7,10,15H2,1-2H3,(H,28,29,30)
InChIKeyFJPVLJLYMIJFKD-UHFFFAOYSA-N
XLogP5.85
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.51
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[6-(2-fluorophenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexanoate?
The IUPAC name of methyl 6-[[6-(2-fluorophenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexanoate (CID 25096666) is methyl 6-[[6-(2-fluorophenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexanoate.
What is the SMILES notation for methyl 6-[[6-(2-fluorophenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexanoate?
The canonical SMILES for methyl 6-[[6-(2-fluorophenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexanoate is COC(=O)CCCCCNc1ncnc2oc(-c3ccccc3F)c(-c3ccc(OC)cc3)c12.
What is the InChIKey of methyl 6-[[6-(2-fluorophenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexanoate?
The InChIKey is FJPVLJLYMIJFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O4/c1-32-18-13-11-17(12-14-18)22-23-25(28-15-7-3-4-10-21(31)33-2)29-16-30-26(23)34-24(22)19-8-5-6-9-20(19)27/h5-6,8-9,11-14,16H,3-4,7,10,15H2,1-2H3,(H,28,29,30).
What are the key properties of methyl 6-[[6-(2-fluorophenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexanoate?
methyl 6-[[6-(2-fluorophenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexanoate has a molecular weight of 463.51 g/mol, XLogP of 5.85, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[6-(2-fluorophenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexanoate is sourced from PubChem (CID 25096666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).