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

C28H21N3O4 — CID 67160365

IUPAC3-[3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]phenyl]prop-2-enoic acid
SMILESCOc1ccc(-c2c(-c3ccccc3)oc3ncnc(Nc4cccc(C=CC(=O)O)c4)c23)cc1
InChIInChI=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)
InChIKeyKDBZSVVTOOTXNC-UHFFFAOYSA-N
MW463.49 g/mol
LogP6.41
Rot. Bonds7

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 Name3-[3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]phenyl]prop-2-enoic acid
PubChem CID67160365
Molecular FormulaC28H21N3O4
Molecular Weight463.49 g/mol
Exact Mass463.15
IUPAC Name3-[3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]phenyl]prop-2-enoic acid
SMILESCOc1ccc(-c2c(-c3ccccc3)oc3ncnc(Nc4cccc(C=CC(=O)O)c4)c23)cc1
InChIInChI=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)
InChIKeyKDBZSVVTOOTXNC-UHFFFAOYSA-N
XLogP6.41
TPSA97.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.49
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).