N-[3-[2-[2-[3-[[2-amino-9-[(4-fluorophenyl)methyl]-6-oxo-1H-purin-8-yl]amino]propoxy]ethoxy]ethoxy]propyl]-2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetamide

C41H49ClFN11O5S — CID 146634506

About N-[3-[2-[2-[3-[[2-amino-9-[(4-fluorophenyl)methyl]-6-oxo-1H-purin-8-yl]amino]propoxy]ethoxy]ethoxy]propyl]-2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetamide

N-[3-[2-[2-[3-[[2-amino-9-[(4-fluorophenyl)methyl]-6-oxo-1H-purin-8-yl]amino]propoxy]ethoxy]ethoxy]propyl]-2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetamide (PubChem CID 146634506) has the molecular formula C41H49ClFN11O5S and a molecular weight of 862.43 g/mol. Its IUPAC name is N-[3-[2-[2-[3-[[2-amino-9-[(4-fluorophenyl)methyl]-6-oxo-1H-purin-8-yl]amino]propoxy]ethoxy]ethoxy]propyl]-2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[3-[2-[2-[3-[[2-amino-9-[(4-fluorophenyl)methyl]-6-oxo-1H-purin-8-yl]amino]propoxy]ethoxy]ethoxy]propyl]-2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetamide
• PubChem CID: 146634506
• Molecular Formula: C41H49ClFN11O5S
• Molecular Weight: 862.43 g/mol
• Exact Mass: 861.33
• IUPAC Name: N-[3-[2-[2-[3-[[2-amino-9-[(4-fluorophenyl)methyl]-6-oxo-1H-purin-8-yl]amino]propoxy]ethoxy]ethoxy]propyl]-2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetamide
• SMILES: [H]/N=C(\C)N1/C(=N/[H])C(CC(=O)NCCCOCCOCCOCCCNc2nc3c(=O)[nH]c(N)nc3n2Cc2ccc(F)cc2)N=C(c2ccc(Cl)cc2)c2c1sc(C)c2C
• InChI: InChI=1S/C41H49ClFN11O5S/c1-24-25(2)60-39-33(24)34(28-8-10-29(42)11-9-28)49-31(36(45)54(39)26(3)44)22-32(55)47-14-4-16-57-18-20-59-21-19-58-17-5-15-48-41-50-35-37(51-40(46)52-38(35)56)53(41)23-27-6-12-30(43)13-7-27/h6-13,31,44-45H,4-5,14-23H2,1-3H3,(H,47,55)(H,48,50)(H3,46,51,52,56)/b44-26+,45-36+
• InChIKey: ZWOVGSBYOMUFLW-YQFMKCPFSA-N
• XLogP: 5.67
• TPSA: 221.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	862.43
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-[3-[[2-amino-9-[(4-fluorophenyl)methyl]-6-oxo-1H-purin-8-yl]amino]propoxy]ethoxy]ethoxy]propyl]-2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetamide?

The IUPAC name of N-[3-[2-[2-[3-[[2-amino-9-[(4-fluorophenyl)methyl]-6-oxo-1H-purin-8-yl]amino]propoxy]ethoxy]ethoxy]propyl]-2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetamide (CID 146634506) is N-[3-[2-[2-[3-[[2-amino-9-[(4-fluorophenyl)methyl]-6-oxo-1H-purin-8-yl]amino]propoxy]ethoxy]ethoxy]propyl]-2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetamide.

What is the SMILES notation for N-[3-[2-[2-[3-[[2-amino-9-[(4-fluorophenyl)methyl]-6-oxo-1H-purin-8-yl]amino]propoxy]ethoxy]ethoxy]propyl]-2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetamide?

The canonical SMILES for N-[3-[2-[2-[3-[[2-amino-9-[(4-fluorophenyl)methyl]-6-oxo-1H-purin-8-yl]amino]propoxy]ethoxy]ethoxy]propyl]-2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetamide is [H]/N=C(\C)N1/C(=N/[H])C(CC(=O)NCCCOCCOCCOCCCNc2nc3c(=O)[nH]c(N)nc3n2Cc2ccc(F)cc2)N=C(c2ccc(Cl)cc2)c2c1sc(C)c2C.

What is the InChIKey of N-[3-[2-[2-[3-[[2-amino-9-[(4-fluorophenyl)methyl]-6-oxo-1H-purin-8-yl]amino]propoxy]ethoxy]ethoxy]propyl]-2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetamide?

The InChIKey is ZWOVGSBYOMUFLW-YQFMKCPFSA-N. The full InChI is InChI=1S/C41H49ClFN11O5S/c1-24-25(2)60-39-33(24)34(28-8-10-29(42)11-9-28)49-31(36(45)54(39)26(3)44)22-32(55)47-14-4-16-57-18-20-59-21-19-58-17-5-15-48-41-50-35-37(51-40(46)52-38(35)56)53(41)23-27-6-12-30(43)13-7-27/h6-13,31,44-45H,4-5,14-23H2,1-3H3,(H,47,55)(H,48,50)(H3,46,51,52,56)/b44-26+,45-36+.

What are the key properties of N-[3-[2-[2-[3-[[2-amino-9-[(4-fluorophenyl)methyl]-6-oxo-1H-purin-8-yl]amino]propoxy]ethoxy]ethoxy]propyl]-2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetamide?

N-[3-[2-[2-[3-[[2-amino-9-[(4-fluorophenyl)methyl]-6-oxo-1H-purin-8-yl]amino]propoxy]ethoxy]ethoxy]propyl]-2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetamide has a molecular weight of 862.43 g/mol, XLogP of 5.67, 20 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[2-[3-[[2-amino-9-[(4-fluorophenyl)methyl]-6-oxo-1H-purin-8-yl]amino]propoxy]ethoxy]ethoxy]propyl]-2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetamide is sourced from PubChem (CID 146634506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).