6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-N-[2-[2-[[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]sulfamoyl]ethylsulfanyl]ethyl]-2-[2-(dimethylamino)ethylsulfanylmethyl]-4-oxohexanamide

C50H55ClF2N10O8S3 — CID 159284617

About 6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-N-[2-[2-[[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]sulfamoyl]ethylsulfanyl]ethyl]-2-[2-(dimethylamino)ethylsulfanylmethyl]-4-oxohexanamide

6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-N-[2-[2-[[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]sulfamoyl]ethylsulfanyl]ethyl]-2-[2-(dimethylamino)ethylsulfanylmethyl]-4-oxohexanamide (PubChem CID 159284617) has the molecular formula C50H55ClF2N10O8S3 and a molecular weight of 1093.70 g/mol. Its IUPAC name is 6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-N-[2-[2-[[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]sulfamoyl]ethylsulfanyl]ethyl]-2-[2-(dimethylamino)ethylsulfanylmethyl]-4-oxohexanamide.

Molecular Properties

• Compound Name: 6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-N-[2-[2-[[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]sulfamoyl]ethylsulfanyl]ethyl]-2-[2-(dimethylamino)ethylsulfanylmethyl]-4-oxohexanamide
• PubChem CID: 159284617
• Molecular Formula: C50H55ClF2N10O8S3
• Molecular Weight: 1093.70 g/mol
• Exact Mass: 1092.30
• IUPAC Name: 6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-N-[2-[2-[[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]sulfamoyl]ethylsulfanyl]ethyl]-2-[2-(dimethylamino)ethylsulfanylmethyl]-4-oxohexanamide
• SMILES: COCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CCC(=O)CC(CSCCN(C)C)C(=O)NCCSCCS(=O)(=O)Nc4ccc(F)c(C(=O)c5c[nH]c6ncc(-c7ccc(Cl)cc7)cc56)c4F)cc3)c2n1
• InChI: InChI=1S/C50H55ClF2N10O8S3/c1-62(2)17-21-73-29-34(24-36(64)13-8-30-4-6-31(7-5-30)28-63-47-43(58-50(63)67)45(54)59-49(60-47)71-19-18-70-3)48(66)55-16-20-72-22-23-74(68,69)61-40-15-14-39(52)41(42(40)53)44(65)38-27-57-46-37(38)25-33(26-56-46)32-9-11-35(51)12-10-32/h4-7,9-12,14-15,25-27,34,61H,8,13,16-24,28-29H2,1-3H3,(H,55,66)(H,56,57)(H,58,67)(H2,54,59,60)
• InChIKey: IOKHVQHJMJCATJ-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 249.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 28
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1093.70
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-N-[2-[2-[[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]sulfamoyl]ethylsulfanyl]ethyl]-2-[2-(dimethylamino)ethylsulfanylmethyl]-4-oxohexanamide?

The IUPAC name of 6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-N-[2-[2-[[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]sulfamoyl]ethylsulfanyl]ethyl]-2-[2-(dimethylamino)ethylsulfanylmethyl]-4-oxohexanamide (CID 159284617) is 6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-N-[2-[2-[[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]sulfamoyl]ethylsulfanyl]ethyl]-2-[2-(dimethylamino)ethylsulfanylmethyl]-4-oxohexanamide.

What is the SMILES notation for 6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-N-[2-[2-[[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]sulfamoyl]ethylsulfanyl]ethyl]-2-[2-(dimethylamino)ethylsulfanylmethyl]-4-oxohexanamide?

The canonical SMILES for 6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-N-[2-[2-[[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]sulfamoyl]ethylsulfanyl]ethyl]-2-[2-(dimethylamino)ethylsulfanylmethyl]-4-oxohexanamide is COCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CCC(=O)CC(CSCCN(C)C)C(=O)NCCSCCS(=O)(=O)Nc4ccc(F)c(C(=O)c5c[nH]c6ncc(-c7ccc(Cl)cc7)cc56)c4F)cc3)c2n1.

What is the InChIKey of 6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-N-[2-[2-[[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]sulfamoyl]ethylsulfanyl]ethyl]-2-[2-(dimethylamino)ethylsulfanylmethyl]-4-oxohexanamide?

The InChIKey is IOKHVQHJMJCATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H55ClF2N10O8S3/c1-62(2)17-21-73-29-34(24-36(64)13-8-30-4-6-31(7-5-30)28-63-47-43(58-50(63)67)45(54)59-49(60-47)71-19-18-70-3)48(66)55-16-20-72-22-23-74(68,69)61-40-15-14-39(52)41(42(40)53)44(65)38-27-57-46-37(38)25-33(26-56-46)32-9-11-35(51)12-10-32/h4-7,9-12,14-15,25-27,34,61H,8,13,16-24,28-29H2,1-3H3,(H,55,66)(H,56,57)(H,58,67)(H2,54,59,60).

What are the key properties of 6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-N-[2-[2-[[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]sulfamoyl]ethylsulfanyl]ethyl]-2-[2-(dimethylamino)ethylsulfanylmethyl]-4-oxohexanamide?

6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-N-[2-[2-[[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]sulfamoyl]ethylsulfanyl]ethyl]-2-[2-(dimethylamino)ethylsulfanylmethyl]-4-oxohexanamide has a molecular weight of 1093.70 g/mol, XLogP of 6.58, 28 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-N-[2-[2-[[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]sulfamoyl]ethylsulfanyl]ethyl]-2-[2-(dimethylamino)ethylsulfanylmethyl]-4-oxohexanamide is sourced from PubChem (CID 159284617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).