ethyl (2R)-2-[[5-bromo-6-(4-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]amino]-3-(2-hydroxyphenyl)propanoate

C23H19BrFN3O4 — CID 140907074

IUPACethyl (2R)-2-[[5-bromo-6-(4-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]amino]-3-(2-hydroxyphenyl)propanoate
SMILESCCOC(=O)[C@@H](Cc1ccccc1O)Nc1ncnc2oc(-c3ccc(F)cc3)c(Br)c12
InChIInChI=1S/C23H19BrFN3O4/c1-2-31-23(30)16(11-14-5-3-4-6-17(14)29)28-21-18-19(24)20(32-22(18)27-12-26-21)13-7-9-15(25)10-8-13/h3-10,12,16,29H,2,11H2,1H3,(H,26,27,28)/t16-/m1/s1
InChIKeyQFKIFHFQVVSHPA-MRXNPFEDSA-N
MW500.32 g/mol
LogP5.08
Rot. Bonds7

About ethyl (2R)-2-[[5-bromo-6-(4-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]amino]-3-(2-hydroxyphenyl)propanoate

ethyl (2R)-2-[[5-bromo-6-(4-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]amino]-3-(2-hydroxyphenyl)propanoate (PubChem CID 140907074) has the molecular formula C23H19BrFN3O4 and a molecular weight of 500.32 g/mol. Its IUPAC name is ethyl (2R)-2-[[5-bromo-6-(4-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]amino]-3-(2-hydroxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[[5-bromo-6-(4-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]amino]-3-(2-hydroxyphenyl)propanoate
PubChem CID140907074
Molecular FormulaC23H19BrFN3O4
Molecular Weight500.32 g/mol
Exact Mass499.05
IUPAC Nameethyl (2R)-2-[[5-bromo-6-(4-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]amino]-3-(2-hydroxyphenyl)propanoate
SMILESCCOC(=O)[C@@H](Cc1ccccc1O)Nc1ncnc2oc(-c3ccc(F)cc3)c(Br)c12
InChIInChI=1S/C23H19BrFN3O4/c1-2-31-23(30)16(11-14-5-3-4-6-17(14)29)28-21-18-19(24)20(32-22(18)27-12-26-21)13-7-9-15(25)10-8-13/h3-10,12,16,29H,2,11H2,1H3,(H,26,27,28)/t16-/m1/s1
InChIKeyQFKIFHFQVVSHPA-MRXNPFEDSA-N
XLogP5.08
TPSA97.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.32
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[5-bromo-6-(4-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]amino]-3-(2-hydroxyphenyl)propanoate?
The IUPAC name of ethyl (2R)-2-[[5-bromo-6-(4-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]amino]-3-(2-hydroxyphenyl)propanoate (CID 140907074) is ethyl (2R)-2-[[5-bromo-6-(4-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]amino]-3-(2-hydroxyphenyl)propanoate.
What is the SMILES notation for ethyl (2R)-2-[[5-bromo-6-(4-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]amino]-3-(2-hydroxyphenyl)propanoate?
The canonical SMILES for ethyl (2R)-2-[[5-bromo-6-(4-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]amino]-3-(2-hydroxyphenyl)propanoate is CCOC(=O)[C@@H](Cc1ccccc1O)Nc1ncnc2oc(-c3ccc(F)cc3)c(Br)c12.
What is the InChIKey of ethyl (2R)-2-[[5-bromo-6-(4-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]amino]-3-(2-hydroxyphenyl)propanoate?
The InChIKey is QFKIFHFQVVSHPA-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H19BrFN3O4/c1-2-31-23(30)16(11-14-5-3-4-6-17(14)29)28-21-18-19(24)20(32-22(18)27-12-26-21)13-7-9-15(25)10-8-13/h3-10,12,16,29H,2,11H2,1H3,(H,26,27,28)/t16-/m1/s1.
What are the key properties of ethyl (2R)-2-[[5-bromo-6-(4-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]amino]-3-(2-hydroxyphenyl)propanoate?
ethyl (2R)-2-[[5-bromo-6-(4-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]amino]-3-(2-hydroxyphenyl)propanoate has a molecular weight of 500.32 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[[5-bromo-6-(4-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]amino]-3-(2-hydroxyphenyl)propanoate is sourced from PubChem (CID 140907074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).