7-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]heptan-2-one

C26H27N3O3 — CID 143503812

About 7-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]heptan-2-one

7-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]heptan-2-one (PubChem CID 143503812) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is 7-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]heptan-2-one.

Molecular Properties

• Compound Name: 7-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]heptan-2-one
• PubChem CID: 143503812
• Molecular Formula: C26H27N3O3
• Molecular Weight: 429.52 g/mol
• Exact Mass: 429.21
• IUPAC Name: 7-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]heptan-2-one
• SMILES: COc1ccc(-c2c(-c3ccccc3)oc3ncnc(NCCCCCC(C)=O)c23)cc1
• InChI: InChI=1S/C26H27N3O3/c1-18(30)9-5-4-8-16-27-25-23-22(19-12-14-21(31-2)15-13-19)24(20-10-6-3-7-11-20)32-26(23)29-17-28-25/h3,6-7,10-15,17H,4-5,8-9,16H2,1-2H3,(H,27,28,29)
• InChIKey: MZTRMDZWZWPZLQ-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 77.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.52
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]heptan-2-one?

The IUPAC name of 7-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]heptan-2-one (CID 143503812) is 7-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]heptan-2-one.

What is the SMILES notation for 7-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]heptan-2-one?

The canonical SMILES for 7-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]heptan-2-one is COc1ccc(-c2c(-c3ccccc3)oc3ncnc(NCCCCCC(C)=O)c23)cc1.

What is the InChIKey of 7-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]heptan-2-one?

The InChIKey is MZTRMDZWZWPZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3/c1-18(30)9-5-4-8-16-27-25-23-22(19-12-14-21(31-2)15-13-19)24(20-10-6-3-7-11-20)32-26(23)29-17-28-25/h3,6-7,10-15,17H,4-5,8-9,16H2,1-2H3,(H,27,28,29).

What are the key properties of 7-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]heptan-2-one?

7-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]heptan-2-one has a molecular weight of 429.52 g/mol, XLogP of 6.13, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]heptan-2-one is sourced from PubChem (CID 143503812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).