tert-butyl (6R)-6-[5-(5-ethyl-2-pyridinyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoate

C30H35N3O4 — CID 25124064

About tert-butyl (6R)-6-[5-(5-ethyl-2-pyridinyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoate

tert-butyl (6R)-6-[5-(5-ethyl-2-pyridinyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoate (PubChem CID 25124064) has the molecular formula C30H35N3O4 and a molecular weight of 501.63 g/mol. Its IUPAC name is tert-butyl (6R)-6-[5-(5-ethyl-2-pyridinyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoate.

Molecular Properties

• Compound Name: tert-butyl (6R)-6-[5-(5-ethyl-2-pyridinyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoate
• PubChem CID: 25124064
• Molecular Formula: C30H35N3O4
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.26
• IUPAC Name: tert-butyl (6R)-6-[5-(5-ethyl-2-pyridinyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoate
• SMILES: CCc1ccc(-c2c(-c3ccccc3)oc3ncnc(O[C@H](C)CCCCC(=O)OC(C)(C)C)c23)nc1
• InChI: InChI=1S/C30H35N3O4/c1-6-21-16-17-23(31-18-21)25-26-28(35-20(2)12-10-11-15-24(34)37-30(3,4)5)32-19-33-29(26)36-27(25)22-13-8-7-9-14-22/h7-9,13-14,16-20H,6,10-12,15H2,1-5H3/t20-/m1/s1
• InChIKey: CPMZKDWMYDYSMV-HXUWFJFHSA-N
• XLogP: 7.18
• TPSA: 87.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R)-6-[5-(5-ethyl-2-pyridinyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoate?

The IUPAC name of tert-butyl (6R)-6-[5-(5-ethyl-2-pyridinyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoate (CID 25124064) is tert-butyl (6R)-6-[5-(5-ethyl-2-pyridinyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoate.

What is the SMILES notation for tert-butyl (6R)-6-[5-(5-ethyl-2-pyridinyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoate?

The canonical SMILES for tert-butyl (6R)-6-[5-(5-ethyl-2-pyridinyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoate is CCc1ccc(-c2c(-c3ccccc3)oc3ncnc(O[C@H](C)CCCCC(=O)OC(C)(C)C)c23)nc1.

What is the InChIKey of tert-butyl (6R)-6-[5-(5-ethyl-2-pyridinyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoate?

The InChIKey is CPMZKDWMYDYSMV-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H35N3O4/c1-6-21-16-17-23(31-18-21)25-26-28(35-20(2)12-10-11-15-24(34)37-30(3,4)5)32-19-33-29(26)36-27(25)22-13-8-7-9-14-22/h7-9,13-14,16-20H,6,10-12,15H2,1-5H3/t20-/m1/s1.

What are the key properties of tert-butyl (6R)-6-[5-(5-ethyl-2-pyridinyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoate?

tert-butyl (6R)-6-[5-(5-ethyl-2-pyridinyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoate has a molecular weight of 501.63 g/mol, XLogP of 7.18, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (6R)-6-[5-(5-ethyl-2-pyridinyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoate is sourced from PubChem (CID 25124064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).