ethyl 4-[4-[2-[N-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]purin-9-yl]phenoxy]butanoate

C32H40N6O6 — CID 123651491

About ethyl 4-[4-[2-[N-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]purin-9-yl]phenoxy]butanoate

ethyl 4-[4-[2-[N-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]purin-9-yl]phenoxy]butanoate (PubChem CID 123651491) has the molecular formula C32H40N6O6 and a molecular weight of 604.71 g/mol. Its IUPAC name is ethyl 4-[4-[2-[N-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]purin-9-yl]phenoxy]butanoate.

Molecular Properties

• Compound Name: ethyl 4-[4-[2-[N-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]purin-9-yl]phenoxy]butanoate
• PubChem CID: 123651491
• Molecular Formula: C32H40N6O6
• Molecular Weight: 604.71 g/mol
• Exact Mass: 604.30
• IUPAC Name: ethyl 4-[4-[2-[N-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]purin-9-yl]phenoxy]butanoate
• SMILES: CCOC(=O)CCCOc1ccc(-n2cnc3cnc(N(C)c4ccc(OCCCNC(=O)OC(C)(C)C)cc4)nc32)cc1
• InChI: InChI=1S/C32H40N6O6/c1-6-41-28(39)9-7-19-42-26-16-12-24(13-17-26)38-22-35-27-21-34-30(36-29(27)38)37(5)23-10-14-25(15-11-23)43-20-8-18-33-31(40)44-32(2,3)4/h10-17,21-22H,6-9,18-20H2,1-5H3,(H,33,40)
• InChIKey: XIDSWOPZWDZOEK-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 129.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	604.71
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[2-[N-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]purin-9-yl]phenoxy]butanoate?

The IUPAC name of ethyl 4-[4-[2-[N-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]purin-9-yl]phenoxy]butanoate (CID 123651491) is ethyl 4-[4-[2-[N-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]purin-9-yl]phenoxy]butanoate.

What is the SMILES notation for ethyl 4-[4-[2-[N-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]purin-9-yl]phenoxy]butanoate?

The canonical SMILES for ethyl 4-[4-[2-[N-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]purin-9-yl]phenoxy]butanoate is CCOC(=O)CCCOc1ccc(-n2cnc3cnc(N(C)c4ccc(OCCCNC(=O)OC(C)(C)C)cc4)nc32)cc1.

What is the InChIKey of ethyl 4-[4-[2-[N-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]purin-9-yl]phenoxy]butanoate?

The InChIKey is XIDSWOPZWDZOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O6/c1-6-41-28(39)9-7-19-42-26-16-12-24(13-17-26)38-22-35-27-21-34-30(36-29(27)38)37(5)23-10-14-25(15-11-23)43-20-8-18-33-31(40)44-32(2,3)4/h10-17,21-22H,6-9,18-20H2,1-5H3,(H,33,40).

What are the key properties of ethyl 4-[4-[2-[N-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]purin-9-yl]phenoxy]butanoate?

ethyl 4-[4-[2-[N-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]purin-9-yl]phenoxy]butanoate has a molecular weight of 604.71 g/mol, XLogP of 5.60, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-[2-[N-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]purin-9-yl]phenoxy]butanoate is sourced from PubChem (CID 123651491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).