bis[2-[6-amino-2-(2-methoxyethoxy)-9-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]purin-8-yl]propan-2-yl] carbonate

C49H68N14O7 — CID 141229366

About bis[2-[6-amino-2-(2-methoxyethoxy)-9-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]purin-8-yl]propan-2-yl] carbonate

bis[2-[6-amino-2-(2-methoxyethoxy)-9-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]purin-8-yl]propan-2-yl] carbonate (PubChem CID 141229366) has the molecular formula C49H68N14O7 and a molecular weight of 965.17 g/mol. Its IUPAC name is bis[2-[6-amino-2-(2-methoxyethoxy)-9-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]purin-8-yl]propan-2-yl] carbonate.

Molecular Properties

• Compound Name: bis[2-[6-amino-2-(2-methoxyethoxy)-9-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]purin-8-yl]propan-2-yl] carbonate
• PubChem CID: 141229366
• Molecular Formula: C49H68N14O7
• Molecular Weight: 965.17 g/mol
• Exact Mass: 964.54
• IUPAC Name: bis[2-[6-amino-2-(2-methoxyethoxy)-9-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]purin-8-yl]propan-2-yl] carbonate
• SMILES: COCCOc1nc(N)c2nc(C(C)(C)OC(=O)OC(C)(C)c3nc4c(N)nc(OCCOC)nc4n3Cc3cccc(CN4CCN(C)CC4)c3)n(Cc3cccc(CN4CCN(C)CC4)c3)c2n1
• InChI: InChI=1S/C49H68N14O7/c1-48(2,43-52-37-39(50)54-45(67-25-23-65-7)56-41(37)62(43)31-35-13-9-11-33(27-35)29-60-19-15-58(5)16-20-60)69-47(64)70-49(3,4)44-53-38-40(51)55-46(68-26-24-66-8)57-42(38)63(44)32-36-14-10-12-34(28-36)30-61-21-17-59(6)18-22-61/h9-14,27-28H,15-26,29-32H2,1-8H3,(H2,50,54,56)(H2,51,55,57)
• InChIKey: PKDZHKPNLYIDHB-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 224.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 20
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	965.17
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis[2-[6-amino-2-(2-methoxyethoxy)-9-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]purin-8-yl]propan-2-yl] carbonate?

The IUPAC name of bis[2-[6-amino-2-(2-methoxyethoxy)-9-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]purin-8-yl]propan-2-yl] carbonate (CID 141229366) is bis[2-[6-amino-2-(2-methoxyethoxy)-9-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]purin-8-yl]propan-2-yl] carbonate.

What is the SMILES notation for bis[2-[6-amino-2-(2-methoxyethoxy)-9-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]purin-8-yl]propan-2-yl] carbonate?

The canonical SMILES for bis[2-[6-amino-2-(2-methoxyethoxy)-9-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]purin-8-yl]propan-2-yl] carbonate is COCCOc1nc(N)c2nc(C(C)(C)OC(=O)OC(C)(C)c3nc4c(N)nc(OCCOC)nc4n3Cc3cccc(CN4CCN(C)CC4)c3)n(Cc3cccc(CN4CCN(C)CC4)c3)c2n1.

What is the InChIKey of bis[2-[6-amino-2-(2-methoxyethoxy)-9-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]purin-8-yl]propan-2-yl] carbonate?

The InChIKey is PKDZHKPNLYIDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H68N14O7/c1-48(2,43-52-37-39(50)54-45(67-25-23-65-7)56-41(37)62(43)31-35-13-9-11-33(27-35)29-60-19-15-58(5)16-20-60)69-47(64)70-49(3,4)44-53-38-40(51)55-46(68-26-24-66-8)57-42(38)63(44)32-36-14-10-12-34(28-36)30-61-21-17-59(6)18-22-61/h9-14,27-28H,15-26,29-32H2,1-8H3,(H2,50,54,56)(H2,51,55,57).

What are the key properties of bis[2-[6-amino-2-(2-methoxyethoxy)-9-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]purin-8-yl]propan-2-yl] carbonate?

bis[2-[6-amino-2-(2-methoxyethoxy)-9-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]purin-8-yl]propan-2-yl] carbonate has a molecular weight of 965.17 g/mol, XLogP of 4.10, 20 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for bis[2-[6-amino-2-(2-methoxyethoxy)-9-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]purin-8-yl]propan-2-yl] carbonate is sourced from PubChem (CID 141229366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).