tert-butyl 2-[(1S,3S)-3-[[5-(4-ethenylphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]oxyacetate

C32H35N3O4 — CID 58280117

About tert-butyl 2-[(1S,3S)-3-[[5-(4-ethenylphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]oxyacetate

tert-butyl 2-[(1S,3S)-3-[[5-(4-ethenylphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]oxyacetate (PubChem CID 58280117) has the molecular formula C32H35N3O4 and a molecular weight of 525.65 g/mol. Its IUPAC name is tert-butyl 2-[(1S,3S)-3-[[5-(4-ethenylphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]oxyacetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(1S,3S)-3-[[5-(4-ethenylphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]oxyacetate
• PubChem CID: 58280117
• Molecular Formula: C32H35N3O4
• Molecular Weight: 525.65 g/mol
• Exact Mass: 525.26
• IUPAC Name: tert-butyl 2-[(1S,3S)-3-[[5-(4-ethenylphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]oxyacetate
• SMILES: C=Cc1ccc(-c2c(-c3ccccc3)oc3ncnc(N[C@H]4CCC[C@H](OCC(=O)OC(C)(C)C)C4)c23)cc1
• InChI: InChI=1S/C32H35N3O4/c1-5-21-14-16-22(17-15-21)27-28-30(33-20-34-31(28)38-29(27)23-10-7-6-8-11-23)35-24-12-9-13-25(18-24)37-19-26(36)39-32(2,3)4/h5-8,10-11,14-17,20,24-25H,1,9,12-13,18-19H2,2-4H3,(H,33,34,35)/t24-,25-/m0/s1
• InChIKey: PTBVRELTRGMAQW-DQEYMECFSA-N
• XLogP: 7.28
• TPSA: 86.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.65
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1S,3S)-3-[[5-(4-ethenylphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]oxyacetate?

The IUPAC name of tert-butyl 2-[(1S,3S)-3-[[5-(4-ethenylphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]oxyacetate (CID 58280117) is tert-butyl 2-[(1S,3S)-3-[[5-(4-ethenylphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]oxyacetate.

What is the SMILES notation for tert-butyl 2-[(1S,3S)-3-[[5-(4-ethenylphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]oxyacetate?

The canonical SMILES for tert-butyl 2-[(1S,3S)-3-[[5-(4-ethenylphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]oxyacetate is C=Cc1ccc(-c2c(-c3ccccc3)oc3ncnc(N[C@H]4CCC[C@H](OCC(=O)OC(C)(C)C)C4)c23)cc1.

What is the InChIKey of tert-butyl 2-[(1S,3S)-3-[[5-(4-ethenylphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]oxyacetate?

The InChIKey is PTBVRELTRGMAQW-DQEYMECFSA-N. The full InChI is InChI=1S/C32H35N3O4/c1-5-21-14-16-22(17-15-21)27-28-30(33-20-34-31(28)38-29(27)23-10-7-6-8-11-23)35-24-12-9-13-25(18-24)37-19-26(36)39-32(2,3)4/h5-8,10-11,14-17,20,24-25H,1,9,12-13,18-19H2,2-4H3,(H,33,34,35)/t24-,25-/m0/s1.

What are the key properties of tert-butyl 2-[(1S,3S)-3-[[5-(4-ethenylphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]oxyacetate?

tert-butyl 2-[(1S,3S)-3-[[5-(4-ethenylphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]oxyacetate has a molecular weight of 525.65 g/mol, XLogP of 7.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(1S,3S)-3-[[5-(4-ethenylphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]oxyacetate is sourced from PubChem (CID 58280117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).