ethyl 5-[4-[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]purin-9-yl]phenoxy]pentanoate;5-[4-[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]purin-9-yl]phenoxy]pentanoic acid

C62H76N12O12 — CID 159164120

About ethyl 5-[4-[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]purin-9-yl]phenoxy]pentanoate;5-[4-[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]purin-9-yl]phenoxy]pentanoic acid

ethyl 5-[4-[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]purin-9-yl]phenoxy]pentanoate;5-[4-[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]purin-9-yl]phenoxy]pentanoic acid (PubChem CID 159164120) has the molecular formula C62H76N12O12 and a molecular weight of 1181.36 g/mol. Its IUPAC name is ethyl 5-[4-[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]purin-9-yl]phenoxy]pentanoate;5-[4-[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]purin-9-yl]phenoxy]pentanoic acid.

Molecular Properties

• Compound Name: ethyl 5-[4-[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]purin-9-yl]phenoxy]pentanoate;5-[4-[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]purin-9-yl]phenoxy]pentanoic acid
• PubChem CID: 159164120
• Molecular Formula: C62H76N12O12
• Molecular Weight: 1181.36 g/mol
• Exact Mass: 1180.57
• IUPAC Name: ethyl 5-[4-[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]purin-9-yl]phenoxy]pentanoate;5-[4-[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]purin-9-yl]phenoxy]pentanoic acid
• SMILES: CC(C)(C)OC(=O)NCCCOc1ccc(Nc2ncc3ncn(-c4ccc(OCCCCC(=O)O)cc4)c3n2)cc1.CCOC(=O)CCCCOc1ccc(-n2cnc3cnc(Nc4ccc(OCCCNC(=O)OC(C)(C)C)cc4)nc32)cc1
• InChI: InChI=1S/C32H40N6O6.C30H36N6O6/c1-5-41-28(39)9-6-7-19-42-26-16-12-24(13-17-26)38-22-35-27-21-34-30(37-29(27)38)36-23-10-14-25(15-11-23)43-20-8-18-33-31(40)44-32(2,3)4;1-30(2,3)42-29(39)31-16-6-18-41-23-12-8-21(9-13-23)34-28-32-19-25-27(35-28)36(20-33-25)22-10-14-24(15-11-22)40-17-5-4-7-26(37)38/h10-17,21-22H,5-9,18-20H2,1-4H3,(H,33,40)(H,34,36,37);8-15,19-20H,4-7,16-18H2,1-3H3,(H,31,39)(H,37,38)(H,32,34,35)
• InChIKey: KKVZFGNKCHBSDR-UHFFFAOYSA-N
• XLogP: 11.45
• TPSA: 288.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 29
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1181.36
LogP ≤ 5	11.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]purin-9-yl]phenoxy]pentanoate;5-[4-[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]purin-9-yl]phenoxy]pentanoic acid?

The IUPAC name of ethyl 5-[4-[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]purin-9-yl]phenoxy]pentanoate;5-[4-[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]purin-9-yl]phenoxy]pentanoic acid (CID 159164120) is ethyl 5-[4-[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]purin-9-yl]phenoxy]pentanoate;5-[4-[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]purin-9-yl]phenoxy]pentanoic acid.

What is the SMILES notation for ethyl 5-[4-[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]purin-9-yl]phenoxy]pentanoate;5-[4-[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]purin-9-yl]phenoxy]pentanoic acid?

The canonical SMILES for ethyl 5-[4-[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]purin-9-yl]phenoxy]pentanoate;5-[4-[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]purin-9-yl]phenoxy]pentanoic acid is CC(C)(C)OC(=O)NCCCOc1ccc(Nc2ncc3ncn(-c4ccc(OCCCCC(=O)O)cc4)c3n2)cc1.CCOC(=O)CCCCOc1ccc(-n2cnc3cnc(Nc4ccc(OCCCNC(=O)OC(C)(C)C)cc4)nc32)cc1.

What is the InChIKey of ethyl 5-[4-[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]purin-9-yl]phenoxy]pentanoate;5-[4-[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]purin-9-yl]phenoxy]pentanoic acid?

The InChIKey is KKVZFGNKCHBSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O6.C30H36N6O6/c1-5-41-28(39)9-6-7-19-42-26-16-12-24(13-17-26)38-22-35-27-21-34-30(37-29(27)38)36-23-10-14-25(15-11-23)43-20-8-18-33-31(40)44-32(2,3)4;1-30(2,3)42-29(39)31-16-6-18-41-23-12-8-21(9-13-23)34-28-32-19-25-27(35-28)36(20-33-25)22-10-14-24(15-11-22)40-17-5-4-7-26(37)38/h10-17,21-22H,5-9,18-20H2,1-4H3,(H,33,40)(H,34,36,37);8-15,19-20H,4-7,16-18H2,1-3H3,(H,31,39)(H,37,38)(H,32,34,35).

What are the key properties of ethyl 5-[4-[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]purin-9-yl]phenoxy]pentanoate;5-[4-[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]purin-9-yl]phenoxy]pentanoic acid?

ethyl 5-[4-[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]purin-9-yl]phenoxy]pentanoate;5-[4-[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]purin-9-yl]phenoxy]pentanoic acid has a molecular weight of 1181.36 g/mol, XLogP of 11.45, 29 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[4-[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]purin-9-yl]phenoxy]pentanoate;5-[4-[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]purin-9-yl]phenoxy]pentanoic acid is sourced from PubChem (CID 159164120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).