2-[[5-bromo-6-(4-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]amino]-3-(2-methoxyphenyl)propanoic acid

C22H17BrFN3O4 — CID 135322244

IUPAC2-[[5-bromo-6-(4-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]amino]-3-(2-methoxyphenyl)propanoic acid
SMILESCOc1ccccc1CC(Nc1ncnc2oc(-c3ccc(F)cc3)c(Br)c12)C(=O)O
InChIInChI=1S/C22H17BrFN3O4/c1-30-16-5-3-2-4-13(16)10-15(22(28)29)27-20-17-18(23)19(31-21(17)26-11-25-20)12-6-8-14(24)9-7-12/h2-9,11,15H,10H2,1H3,(H,28,29)(H,25,26,27)
InChIKeyDVPJJXJYDXSYQH-UHFFFAOYSA-N
MW486.30 g/mol
LogP4.91
Rot. Bonds7

About 2-[[5-bromo-6-(4-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]amino]-3-(2-methoxyphenyl)propanoic acid

2-[[5-bromo-6-(4-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]amino]-3-(2-methoxyphenyl)propanoic acid (PubChem CID 135322244) has the molecular formula C22H17BrFN3O4 and a molecular weight of 486.30 g/mol. Its IUPAC name is 2-[[5-bromo-6-(4-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]amino]-3-(2-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[5-bromo-6-(4-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]amino]-3-(2-methoxyphenyl)propanoic acid
PubChem CID135322244
Molecular FormulaC22H17BrFN3O4
Molecular Weight486.30 g/mol
Exact Mass485.04
IUPAC Name2-[[5-bromo-6-(4-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]amino]-3-(2-methoxyphenyl)propanoic acid
SMILESCOc1ccccc1CC(Nc1ncnc2oc(-c3ccc(F)cc3)c(Br)c12)C(=O)O
InChIInChI=1S/C22H17BrFN3O4/c1-30-16-5-3-2-4-13(16)10-15(22(28)29)27-20-17-18(23)19(31-21(17)26-11-25-20)12-6-8-14(24)9-7-12/h2-9,11,15H,10H2,1H3,(H,28,29)(H,25,26,27)
InChIKeyDVPJJXJYDXSYQH-UHFFFAOYSA-N
XLogP4.91
TPSA97.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.30
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (2R)-2-[[5-bromo-6-(4-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]amino]-3-(2-hydroxyphenyl)propanoate
CID 140907074
2-[[5-[3,5-dichloro-2,6-dimethyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
CID 135340112
5-bromo-4-N-[2-(2-methoxyphenyl)ethyl]-6-N-methylpyrimidine-4,6-diamine
CID 106262696
ethyl 2-[[3-bromo-2-(4-fluorophenyl)-1-benzofuran-4-yl]oxy]-3-[2-(2,2,2-trifluoroethoxy)phenyl]propanoate
CID 175136882
3-(4-fluorophenyl)-N-[(2S)-4-phenylbutan-2-yl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
CID 92692169
6-[[6-(2-fluoro-6-methoxyphenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexanoic acid
CID 58016898
(2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-chlorophenyl)furo[2,3-d]pyrimidin-4-yl]oxy-3-(2-methoxyphenyl)propanoic acid
CID 175659501
ethyl (2S)-2-[[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]amino]-4-methylpentanoate
CID 92706737
6-[4-(2-aminoethoxy)phenyl]-5-phenyl-N-propan-2-ylfuro[2,3-d]pyrimidin-4-amine
CID 143163817
6-[[6-(2-methoxyphenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexanoic acid
CID 58016838
(2R)-2-(4-fluoro-N-methylsulfonylanilino)-3-(2-methoxyphenyl)propanoic acid
CID 100556679
6-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]hex-2-enoic acid
CID 123756905

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-6-(4-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]amino]-3-(2-methoxyphenyl)propanoic acid?
The IUPAC name of 2-[[5-bromo-6-(4-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]amino]-3-(2-methoxyphenyl)propanoic acid (CID 135322244) is 2-[[5-bromo-6-(4-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]amino]-3-(2-methoxyphenyl)propanoic acid.
What is the SMILES notation for 2-[[5-bromo-6-(4-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]amino]-3-(2-methoxyphenyl)propanoic acid?
The canonical SMILES for 2-[[5-bromo-6-(4-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]amino]-3-(2-methoxyphenyl)propanoic acid is COc1ccccc1CC(Nc1ncnc2oc(-c3ccc(F)cc3)c(Br)c12)C(=O)O.
What is the InChIKey of 2-[[5-bromo-6-(4-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]amino]-3-(2-methoxyphenyl)propanoic acid?
The InChIKey is DVPJJXJYDXSYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrFN3O4/c1-30-16-5-3-2-4-13(16)10-15(22(28)29)27-20-17-18(23)19(31-21(17)26-11-25-20)12-6-8-14(24)9-7-12/h2-9,11,15H,10H2,1H3,(H,28,29)(H,25,26,27).
What are the key properties of 2-[[5-bromo-6-(4-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]amino]-3-(2-methoxyphenyl)propanoic acid?
2-[[5-bromo-6-(4-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]amino]-3-(2-methoxyphenyl)propanoic acid has a molecular weight of 486.30 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-6-(4-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]amino]-3-(2-methoxyphenyl)propanoic acid is sourced from PubChem (CID 135322244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).