2-[3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]methyl]anilino]acetic acid

C28H23N3O4 — CID 70870504

IUPAC2-[3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]methyl]anilino]acetic acid
SMILESCOc1ccc(-c2c(-c3ccccc3)oc3ncnc(Cc4cccc(NCC(=O)O)c4)c23)cc1
InChIInChI=1S/C28H23N3O4/c1-34-22-12-10-19(11-13-22)25-26-23(15-18-6-5-9-21(14-18)29-16-24(32)33)30-17-31-28(26)35-27(25)20-7-3-2-4-8-20/h2-14,17,29H,15-16H2,1H3,(H,32,33)
InChIKeyXYHODCIYGUNZGT-UHFFFAOYSA-N
MW465.51 g/mol
LogP5.65
Rot. Bonds8

About 2-[3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]methyl]anilino]acetic acid

2-[3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]methyl]anilino]acetic acid (PubChem CID 70870504) has the molecular formula C28H23N3O4 and a molecular weight of 465.51 g/mol. Its IUPAC name is 2-[3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]methyl]anilino]acetic acid.

Molecular Properties

Compound Name2-[3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]methyl]anilino]acetic acid
PubChem CID70870504
Molecular FormulaC28H23N3O4
Molecular Weight465.51 g/mol
Exact Mass465.17
IUPAC Name2-[3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]methyl]anilino]acetic acid
SMILESCOc1ccc(-c2c(-c3ccccc3)oc3ncnc(Cc4cccc(NCC(=O)O)c4)c23)cc1
InChIInChI=1S/C28H23N3O4/c1-34-22-12-10-19(11-13-22)25-26-23(15-18-6-5-9-21(14-18)29-16-24(32)33)30-17-31-28(26)35-27(25)20-7-3-2-4-8-20/h2-14,17,29H,15-16H2,1H3,(H,32,33)
InChIKeyXYHODCIYGUNZGT-UHFFFAOYSA-N
XLogP5.65
TPSA97.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.51
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]methyl]anilino]acetic acid with MolForge

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Related Compounds

[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]methanol
CID 58016781
3-[3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]phenyl]prop-2-enoic acid
CID 67160365
sodium 2-[3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetate
CID 67160041
2-[(1R,3S)-3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]methyl]cyclopentyl]oxyacetic acid
CID 71177036
6-[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyhexanoic acid
CID 58016957
7-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]heptan-2-one
CID 143503812
6-(4-methoxyphenyl)-5-(4-phenylphenyl)furo[2,3-d]pyrimidin-4-amine
CID 10271893
(E)-6-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]hex-2-enoic acid
CID 58016813
6-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]hex-2-enoic acid
CID 123756905
5-(4-methoxyphenyl)-N-phenyl-6-phenylfuro[2,3-d]pyrimidin-4-amine;methyl acetate;yttrium
CID 58280141
3-hydroxypropanoic acid;5-(4-methoxyphenyl)-6-phenyl-4-propoxyfuro[2,3-d]pyrimidine
CID 143503801
5-(4-methoxyphenyl)-6-phenyl-N-(1H-1,2,4-triazol-5-ylmethyl)furo[2,3-d]pyrimidin-4-amine
CID 58016871

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]methyl]anilino]acetic acid?
The IUPAC name of 2-[3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]methyl]anilino]acetic acid (CID 70870504) is 2-[3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]methyl]anilino]acetic acid.
What is the SMILES notation for 2-[3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]methyl]anilino]acetic acid?
The canonical SMILES for 2-[3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]methyl]anilino]acetic acid is COc1ccc(-c2c(-c3ccccc3)oc3ncnc(Cc4cccc(NCC(=O)O)c4)c23)cc1.
What is the InChIKey of 2-[3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]methyl]anilino]acetic acid?
The InChIKey is XYHODCIYGUNZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O4/c1-34-22-12-10-19(11-13-22)25-26-23(15-18-6-5-9-21(14-18)29-16-24(32)33)30-17-31-28(26)35-27(25)20-7-3-2-4-8-20/h2-14,17,29H,15-16H2,1H3,(H,32,33).
What are the key properties of 2-[3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]methyl]anilino]acetic acid?
2-[3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]methyl]anilino]acetic acid has a molecular weight of 465.51 g/mol, XLogP of 5.65, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]methyl]anilino]acetic acid is sourced from PubChem (CID 70870504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).