3-[3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]phenyl]prop-2-enoic acid

C28H21N3O4 — CID 67160365

About 3-[3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]phenyl]prop-2-enoic acid

3-[3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]phenyl]prop-2-enoic acid (PubChem CID 67160365) has the molecular formula C28H21N3O4 and a molecular weight of 463.49 g/mol. Its IUPAC name is 3-[3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]phenyl]prop-2-enoic acid
• PubChem CID: 67160365
• Molecular Formula: C28H21N3O4
• Molecular Weight: 463.49 g/mol
• Exact Mass: 463.15
• IUPAC Name: 3-[3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]phenyl]prop-2-enoic acid
• SMILES: COc1ccc(-c2c(-c3ccccc3)oc3ncnc(Nc4cccc(C=CC(=O)O)c4)c23)cc1
• InChI: InChI=1S/C28H21N3O4/c1-34-22-13-11-19(12-14-22)24-25-27(31-21-9-5-6-18(16-21)10-15-23(32)33)29-17-30-28(25)35-26(24)20-7-3-2-4-8-20/h2-17H,1H3,(H,32,33)(H,29,30,31)
• InChIKey: KDBZSVVTOOTXNC-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 97.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.49
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]phenyl]prop-2-enoic acid?

The IUPAC name of 3-[3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]phenyl]prop-2-enoic acid (CID 67160365) is 3-[3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]phenyl]prop-2-enoic acid.

What is the SMILES notation for 3-[3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]phenyl]prop-2-enoic acid?

The canonical SMILES for 3-[3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]phenyl]prop-2-enoic acid is COc1ccc(-c2c(-c3ccccc3)oc3ncnc(Nc4cccc(C=CC(=O)O)c4)c23)cc1.

What is the InChIKey of 3-[3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]phenyl]prop-2-enoic acid?

The InChIKey is KDBZSVVTOOTXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N3O4/c1-34-22-13-11-19(12-14-22)24-25-27(31-21-9-5-6-18(16-21)10-15-23(32)33)29-17-30-28(25)35-26(24)20-7-3-2-4-8-20/h2-17H,1H3,(H,32,33)(H,29,30,31).

What are the key properties of 3-[3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]phenyl]prop-2-enoic acid?

3-[3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]phenyl]prop-2-enoic acid has a molecular weight of 463.49 g/mol, XLogP of 6.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 67160365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).