2-(benzimidazol-1-yl)-7-[(5S)-5-[2-(benzimidazol-1-yl)-7-[6-[[2-(benzimidazol-1-yl)-8-oxo-7H-purin-9-yl]methyl]-2-pyridinyl]-8-oxopurin-9-yl]-5,6,7,8-tetrahydroquinolin-8-yl]-9-[(6-chloro-3-pyridinyl)methyl]purin-8-one

C57H38ClN21O3 — CID 143306741

About 2-(benzimidazol-1-yl)-7-[(5S)-5-[2-(benzimidazol-1-yl)-7-[6-[[2-(benzimidazol-1-yl)-8-oxo-7H-purin-9-yl]methyl]-2-pyridinyl]-8-oxopurin-9-yl]-5,6,7,8-tetrahydroquinolin-8-yl]-9-[(6-chloro-3-pyridinyl)methyl]purin-8-one

2-(benzimidazol-1-yl)-7-[(5S)-5-[2-(benzimidazol-1-yl)-7-[6-[[2-(benzimidazol-1-yl)-8-oxo-7H-purin-9-yl]methyl]-2-pyridinyl]-8-oxopurin-9-yl]-5,6,7,8-tetrahydroquinolin-8-yl]-9-[(6-chloro-3-pyridinyl)methyl]purin-8-one (PubChem CID 143306741) has the molecular formula C57H38ClN21O3 and a molecular weight of 1100.53 g/mol. Its IUPAC name is 2-(benzimidazol-1-yl)-7-[(5S)-5-[2-(benzimidazol-1-yl)-7-[6-[[2-(benzimidazol-1-yl)-8-oxo-7H-purin-9-yl]methyl]-2-pyridinyl]-8-oxopurin-9-yl]-5,6,7,8-tetrahydroquinolin-8-yl]-9-[(6-chloro-3-pyridinyl)methyl]purin-8-one.

Molecular Properties

• Compound Name: 2-(benzimidazol-1-yl)-7-[(5S)-5-[2-(benzimidazol-1-yl)-7-[6-[[2-(benzimidazol-1-yl)-8-oxo-7H-purin-9-yl]methyl]-2-pyridinyl]-8-oxopurin-9-yl]-5,6,7,8-tetrahydroquinolin-8-yl]-9-[(6-chloro-3-pyridinyl)methyl]purin-8-one
• PubChem CID: 143306741
• Molecular Formula: C57H38ClN21O3
• Molecular Weight: 1100.53 g/mol
• Exact Mass: 1099.32
• IUPAC Name: 2-(benzimidazol-1-yl)-7-[(5S)-5-[2-(benzimidazol-1-yl)-7-[6-[[2-(benzimidazol-1-yl)-8-oxo-7H-purin-9-yl]methyl]-2-pyridinyl]-8-oxopurin-9-yl]-5,6,7,8-tetrahydroquinolin-8-yl]-9-[(6-chloro-3-pyridinyl)methyl]purin-8-one
• SMILES: O=c1[nH]c2cnc(-n3cnc4ccccc43)nc2n1Cc1cccc(-n2c(=O)n([C@H]3CCC(n4c(=O)n(Cc5ccc(Cl)nc5)c5nc(-n6cnc7ccccc76)ncc54)c4ncccc43)c3nc(-n4cnc5ccccc54)ncc32)n1
• InChI: InChI=1S/C57H38ClN21O3/c58-46-21-18-32(23-60-46)27-73-50-44(25-62-53(70-50)75-30-65-36-12-2-5-15-41(36)75)77(56(73)81)43-20-19-39(34-10-8-22-59-48(34)43)79-51-45(26-63-54(71-51)76-31-66-37-13-3-6-16-42(37)76)78(57(79)82)47-17-7-9-33(67-47)28-72-49-38(68-55(72)80)24-61-52(69-49)74-29-64-35-11-1-4-14-40(35)74/h1-18,21-26,29-31,39,43H,19-20,27-28H2,(H,68,80)/t39-,43?/m0/s1
• InChIKey: GIGFAGAFBRYSGA-SMYVUZNOSA-N
• XLogP: 6.85
• TPSA: 261.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 23
• Rotatable Bonds: 10
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1100.53
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(benzimidazol-1-yl)-7-[(5S)-5-[2-(benzimidazol-1-yl)-7-[6-[[2-(benzimidazol-1-yl)-8-oxo-7H-purin-9-yl]methyl]-2-pyridinyl]-8-oxopurin-9-yl]-5,6,7,8-tetrahydroquinolin-8-yl]-9-[(6-chloro-3-pyridinyl)methyl]purin-8-one?

The IUPAC name of 2-(benzimidazol-1-yl)-7-[(5S)-5-[2-(benzimidazol-1-yl)-7-[6-[[2-(benzimidazol-1-yl)-8-oxo-7H-purin-9-yl]methyl]-2-pyridinyl]-8-oxopurin-9-yl]-5,6,7,8-tetrahydroquinolin-8-yl]-9-[(6-chloro-3-pyridinyl)methyl]purin-8-one (CID 143306741) is 2-(benzimidazol-1-yl)-7-[(5S)-5-[2-(benzimidazol-1-yl)-7-[6-[[2-(benzimidazol-1-yl)-8-oxo-7H-purin-9-yl]methyl]-2-pyridinyl]-8-oxopurin-9-yl]-5,6,7,8-tetrahydroquinolin-8-yl]-9-[(6-chloro-3-pyridinyl)methyl]purin-8-one.

What is the SMILES notation for 2-(benzimidazol-1-yl)-7-[(5S)-5-[2-(benzimidazol-1-yl)-7-[6-[[2-(benzimidazol-1-yl)-8-oxo-7H-purin-9-yl]methyl]-2-pyridinyl]-8-oxopurin-9-yl]-5,6,7,8-tetrahydroquinolin-8-yl]-9-[(6-chloro-3-pyridinyl)methyl]purin-8-one?

The canonical SMILES for 2-(benzimidazol-1-yl)-7-[(5S)-5-[2-(benzimidazol-1-yl)-7-[6-[[2-(benzimidazol-1-yl)-8-oxo-7H-purin-9-yl]methyl]-2-pyridinyl]-8-oxopurin-9-yl]-5,6,7,8-tetrahydroquinolin-8-yl]-9-[(6-chloro-3-pyridinyl)methyl]purin-8-one is O=c1[nH]c2cnc(-n3cnc4ccccc43)nc2n1Cc1cccc(-n2c(=O)n([C@H]3CCC(n4c(=O)n(Cc5ccc(Cl)nc5)c5nc(-n6cnc7ccccc76)ncc54)c4ncccc43)c3nc(-n4cnc5ccccc54)ncc32)n1.

What is the InChIKey of 2-(benzimidazol-1-yl)-7-[(5S)-5-[2-(benzimidazol-1-yl)-7-[6-[[2-(benzimidazol-1-yl)-8-oxo-7H-purin-9-yl]methyl]-2-pyridinyl]-8-oxopurin-9-yl]-5,6,7,8-tetrahydroquinolin-8-yl]-9-[(6-chloro-3-pyridinyl)methyl]purin-8-one?

The InChIKey is GIGFAGAFBRYSGA-SMYVUZNOSA-N. The full InChI is InChI=1S/C57H38ClN21O3/c58-46-21-18-32(23-60-46)27-73-50-44(25-62-53(70-50)75-30-65-36-12-2-5-15-41(36)75)77(56(73)81)43-20-19-39(34-10-8-22-59-48(34)43)79-51-45(26-63-54(71-51)76-31-66-37-13-3-6-16-42(37)76)78(57(79)82)47-17-7-9-33(67-47)28-72-49-38(68-55(72)80)24-61-52(69-49)74-29-64-35-11-1-4-14-40(35)74/h1-18,21-26,29-31,39,43H,19-20,27-28H2,(H,68,80)/t39-,43?/m0/s1.

What are the key properties of 2-(benzimidazol-1-yl)-7-[(5S)-5-[2-(benzimidazol-1-yl)-7-[6-[[2-(benzimidazol-1-yl)-8-oxo-7H-purin-9-yl]methyl]-2-pyridinyl]-8-oxopurin-9-yl]-5,6,7,8-tetrahydroquinolin-8-yl]-9-[(6-chloro-3-pyridinyl)methyl]purin-8-one?

2-(benzimidazol-1-yl)-7-[(5S)-5-[2-(benzimidazol-1-yl)-7-[6-[[2-(benzimidazol-1-yl)-8-oxo-7H-purin-9-yl]methyl]-2-pyridinyl]-8-oxopurin-9-yl]-5,6,7,8-tetrahydroquinolin-8-yl]-9-[(6-chloro-3-pyridinyl)methyl]purin-8-one has a molecular weight of 1100.53 g/mol, XLogP of 6.85, 10 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(benzimidazol-1-yl)-7-[(5S)-5-[2-(benzimidazol-1-yl)-7-[6-[[2-(benzimidazol-1-yl)-8-oxo-7H-purin-9-yl]methyl]-2-pyridinyl]-8-oxopurin-9-yl]-5,6,7,8-tetrahydroquinolin-8-yl]-9-[(6-chloro-3-pyridinyl)methyl]purin-8-one is sourced from PubChem (CID 143306741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).