formyl 4-[(3R)-3-[5-(4-ethylphenyl)-6-(2-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]butanoate

C30H30FN3O5 — CID 87292302

IUPACformyl 4-[(3R)-3-[5-(4-ethylphenyl)-6-(2-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]butanoate
SMILESCCc1ccc(-c2c(-c3ccccc3F)oc3ncnc(O[C@@H]4CCCN(CCCC(=O)OC=O)C4)c23)cc1
InChIInChI=1S/C30H30FN3O5/c1-2-20-11-13-21(14-12-20)26-27-29(32-18-33-30(27)39-28(26)23-8-3-4-9-24(23)31)38-22-7-5-15-34(17-22)16-6-10-25(36)37-19-35/h3-4,8-9,11-14,18-19,22H,2,5-7,10,15-17H2,1H3/t22-/m1/s1
InChIKeyXNTSPZUWVVISSG-JOCHJYFZSA-N
MW531.58 g/mol
LogP5.58
Rot. Bonds10

About formyl 4-[(3R)-3-[5-(4-ethylphenyl)-6-(2-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]butanoate

formyl 4-[(3R)-3-[5-(4-ethylphenyl)-6-(2-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]butanoate (PubChem CID 87292302) has the molecular formula C30H30FN3O5 and a molecular weight of 531.58 g/mol. Its IUPAC name is formyl 4-[(3R)-3-[5-(4-ethylphenyl)-6-(2-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]butanoate.

Molecular Properties

Compound Nameformyl 4-[(3R)-3-[5-(4-ethylphenyl)-6-(2-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]butanoate
PubChem CID87292302
Molecular FormulaC30H30FN3O5
Molecular Weight531.58 g/mol
Exact Mass531.22
IUPAC Nameformyl 4-[(3R)-3-[5-(4-ethylphenyl)-6-(2-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]butanoate
SMILESCCc1ccc(-c2c(-c3ccccc3F)oc3ncnc(O[C@@H]4CCCN(CCCC(=O)OC=O)C4)c23)cc1
InChIInChI=1S/C30H30FN3O5/c1-2-20-11-13-21(14-12-20)26-27-29(32-18-33-30(27)39-28(26)23-8-3-4-9-24(23)31)38-22-7-5-15-34(17-22)16-6-10-25(36)37-19-35/h3-4,8-9,11-14,18-19,22H,2,5-7,10,15-17H2,1H3/t22-/m1/s1
InChIKeyXNTSPZUWVVISSG-JOCHJYFZSA-N
XLogP5.58
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.58
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
5-(4-ethylphenyl)-6-(2-fluorophenyl)-4-[(3R)-piperidin-3-yl]oxyfuro[2,3-d]pyrimidine
CID 58280099
tert-butyl (6R)-6-[5-(4-ethylphenyl)-6-(2-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]oxyheptanoate
CID 58016900
2-[(1S,3R)-3-[5-(4-ethylphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxycyclopentyl]oxyacetic acid
CID 58280066
5-[3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]pent-1-en-2-ol
CID 89049958
2-[(1R,3S)-3-[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxycyclopentyl]oxyacetic acid
CID 58280263
(2R)-3-[5-(4-ethylphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxy-2-methylpropan-1-ol
CID 173143389
methyl 4-[(3R)-3-phenylmethoxypiperidin-1-yl]butanoate
CID 58280187
6-[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyhexanoic acid
CID 58016957
5-(2-fluorophenyl)-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]furan-2-carboxamide
CID 51948414
tert-butyl (6R)-6-[5-(5-ethyl-2-pyridinyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoate
CID 25124064

Frequently Asked Questions

What is the IUPAC name of formyl 4-[(3R)-3-[5-(4-ethylphenyl)-6-(2-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]butanoate?
The IUPAC name of formyl 4-[(3R)-3-[5-(4-ethylphenyl)-6-(2-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]butanoate (CID 87292302) is formyl 4-[(3R)-3-[5-(4-ethylphenyl)-6-(2-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]butanoate.
What is the SMILES notation for formyl 4-[(3R)-3-[5-(4-ethylphenyl)-6-(2-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]butanoate?
The canonical SMILES for formyl 4-[(3R)-3-[5-(4-ethylphenyl)-6-(2-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]butanoate is CCc1ccc(-c2c(-c3ccccc3F)oc3ncnc(O[C@@H]4CCCN(CCCC(=O)OC=O)C4)c23)cc1.
What is the InChIKey of formyl 4-[(3R)-3-[5-(4-ethylphenyl)-6-(2-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]butanoate?
The InChIKey is XNTSPZUWVVISSG-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H30FN3O5/c1-2-20-11-13-21(14-12-20)26-27-29(32-18-33-30(27)39-28(26)23-8-3-4-9-24(23)31)38-22-7-5-15-34(17-22)16-6-10-25(36)37-19-35/h3-4,8-9,11-14,18-19,22H,2,5-7,10,15-17H2,1H3/t22-/m1/s1.
What are the key properties of formyl 4-[(3R)-3-[5-(4-ethylphenyl)-6-(2-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]butanoate?
formyl 4-[(3R)-3-[5-(4-ethylphenyl)-6-(2-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]butanoate has a molecular weight of 531.58 g/mol, XLogP of 5.58, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for formyl 4-[(3R)-3-[5-(4-ethylphenyl)-6-(2-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]butanoate is sourced from PubChem (CID 87292302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).