2-[(1S,3R)-3-[5-(4-ethylphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxycyclopentyl]oxyacetic acid

C27H26N2O5 — CID 58280066

IUPAC2-[(1S,3R)-3-[5-(4-ethylphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxycyclopentyl]oxyacetic acid
SMILESCCc1ccc(-c2c(-c3ccccc3)oc3ncnc(O[C@@H]4CC[C@H](OCC(=O)O)C4)c23)cc1
InChIInChI=1S/C27H26N2O5/c1-2-17-8-10-18(11-9-17)23-24-26(33-21-13-12-20(14-21)32-15-22(30)31)28-16-29-27(24)34-25(23)19-6-4-3-5-7-19/h3-11,16,20-21H,2,12-15H2,1H3,(H,30,31)/t20-,21+/m0/s1
InChIKeyLFXIZKWWEXESHM-LEWJYISDSA-N
MW458.51 g/mol
LogP5.52
Rot. Bonds8

About 2-[(1S,3R)-3-[5-(4-ethylphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxycyclopentyl]oxyacetic acid

2-[(1S,3R)-3-[5-(4-ethylphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxycyclopentyl]oxyacetic acid (PubChem CID 58280066) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is 2-[(1S,3R)-3-[5-(4-ethylphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxycyclopentyl]oxyacetic acid.

Molecular Properties

Compound Name2-[(1S,3R)-3-[5-(4-ethylphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxycyclopentyl]oxyacetic acid
PubChem CID58280066
Molecular FormulaC27H26N2O5
Molecular Weight458.51 g/mol
Exact Mass458.18
IUPAC Name2-[(1S,3R)-3-[5-(4-ethylphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxycyclopentyl]oxyacetic acid
SMILESCCc1ccc(-c2c(-c3ccccc3)oc3ncnc(O[C@@H]4CC[C@H](OCC(=O)O)C4)c23)cc1
InChIInChI=1S/C27H26N2O5/c1-2-17-8-10-18(11-9-17)23-24-26(33-21-13-12-20(14-21)32-15-22(30)31)28-16-29-27(24)34-25(23)19-6-4-3-5-7-19/h3-11,16,20-21H,2,12-15H2,1H3,(H,30,31)/t20-,21+/m0/s1
InChIKeyLFXIZKWWEXESHM-LEWJYISDSA-N
XLogP5.52
TPSA94.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.51
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(1S,3R)-3-[5-(4-ethylphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxycyclopentyl]oxyacetic acid with MolForge

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Related Compounds

2-[(1R,3S)-3-[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxycyclopentyl]oxyacetic acid
CID 58280263
tert-butyl 2-[4-[5-(4-ethylphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxycyclopent-2-en-1-yl]oxyacetate
CID 67159886
2-[(1R,3S)-3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]methyl]cyclopentyl]oxyacetic acid
CID 71177036
methyl 4-[(3R)-3-[5-(4-ethylphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]butanoate
CID 58280061
4-cyclohexyloxy-5-(4-ethylphenyl)-6-(2-fluorophenyl)furo[2,3-d]pyrimidine
CID 143503749
(2R)-3-[5-(4-ethylphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxy-2-methylpropan-1-ol
CID 173143389
tert-butyl 2-[(1S,3S)-3-(5-bromo-6-phenylfuro[2,3-d]pyrimidin-4-yl)oxycyclohexyl]oxyacetate
CID 86653758
3-[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxycyclohexan-1-ol
CID 58280188
5-(4-ethylphenyl)-6-(2-fluorophenyl)-4-[(3R)-piperidin-3-yl]oxyfuro[2,3-d]pyrimidine
CID 58280099
tert-butyl 2-[(1S,3S)-3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]methyl]cyclopentyl]oxyacetate
CID 70870525
6-[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyhexanoic acid
CID 58016957
formyl 4-[(3R)-3-[5-(4-ethylphenyl)-6-(2-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]butanoate
CID 87292302

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R)-3-[5-(4-ethylphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxycyclopentyl]oxyacetic acid?
The IUPAC name of 2-[(1S,3R)-3-[5-(4-ethylphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxycyclopentyl]oxyacetic acid (CID 58280066) is 2-[(1S,3R)-3-[5-(4-ethylphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxycyclopentyl]oxyacetic acid.
What is the SMILES notation for 2-[(1S,3R)-3-[5-(4-ethylphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxycyclopentyl]oxyacetic acid?
The canonical SMILES for 2-[(1S,3R)-3-[5-(4-ethylphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxycyclopentyl]oxyacetic acid is CCc1ccc(-c2c(-c3ccccc3)oc3ncnc(O[C@@H]4CC[C@H](OCC(=O)O)C4)c23)cc1.
What is the InChIKey of 2-[(1S,3R)-3-[5-(4-ethylphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxycyclopentyl]oxyacetic acid?
The InChIKey is LFXIZKWWEXESHM-LEWJYISDSA-N. The full InChI is InChI=1S/C27H26N2O5/c1-2-17-8-10-18(11-9-17)23-24-26(33-21-13-12-20(14-21)32-15-22(30)31)28-16-29-27(24)34-25(23)19-6-4-3-5-7-19/h3-11,16,20-21H,2,12-15H2,1H3,(H,30,31)/t20-,21+/m0/s1.
What are the key properties of 2-[(1S,3R)-3-[5-(4-ethylphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxycyclopentyl]oxyacetic acid?
2-[(1S,3R)-3-[5-(4-ethylphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxycyclopentyl]oxyacetic acid has a molecular weight of 458.51 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R)-3-[5-(4-ethylphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxycyclopentyl]oxyacetic acid is sourced from PubChem (CID 58280066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).