N'-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]-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]butanediamide

C49H54ClF2N11O8S3 — CID 139570506

IUPACN'-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]-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]butanediamide
SMILESCOCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CNC(=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
InChIInChI=1S/C49H54ClF2N11O8S3/c1-62(2)15-19-73-28-33(23-39(64)55-24-29-4-6-30(7-5-29)27-63-46-42(58-49(63)67)44(53)59-48(60-46)71-17-16-70-3)47(66)54-14-18-72-20-21-74(68,69)61-38-13-12-37(51)40(41(38)52)43(65)36-26-57-45-35(36)22-32(25-56-45)31-8-10-34(50)11-9-31/h4-13,22,25-26,33,61H,14-21,23-24,27-28H2,1-3H3,(H,54,66)(H,55,64)(H,56,57)(H,58,67)(H2,53,59,60)
InChIKeyWELNYVOLNUYZAQ-UHFFFAOYSA-N
MW1094.69 g/mol
LogP5.69
Rot. Bonds27

About N'-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]-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]butanediamide

N'-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]-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]butanediamide (PubChem CID 139570506) has the molecular formula C49H54ClF2N11O8S3 and a molecular weight of 1094.69 g/mol. Its IUPAC name is N'-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]-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]butanediamide.

Molecular Properties

Compound NameN'-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]-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]butanediamide
PubChem CID139570506
Molecular FormulaC49H54ClF2N11O8S3
Molecular Weight1094.69 g/mol
Exact Mass1093.30
IUPAC NameN'-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]-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]butanediamide
SMILESCOCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CNC(=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
InChIInChI=1S/C49H54ClF2N11O8S3/c1-62(2)15-19-73-28-33(23-39(64)55-24-29-4-6-30(7-5-29)27-63-46-42(58-49(63)67)44(53)59-48(60-46)71-17-16-70-3)47(66)54-14-18-72-20-21-74(68,69)61-38-13-12-37(51)40(41(38)52)43(65)36-26-57-45-35(36)22-32(25-56-45)31-8-10-34(50)11-9-31/h4-13,22,25-26,33,61H,14-21,23-24,27-28H2,1-3H3,(H,54,66)(H,55,64)(H,56,57)(H,58,67)(H2,53,59,60)
InChIKeyWELNYVOLNUYZAQ-UHFFFAOYSA-N
XLogP5.69
TPSA261.41 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds27
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001094.69
LogP ≤ 55.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze N'-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]-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]butanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]-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]butanediamide?
The IUPAC name of N'-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]-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]butanediamide (CID 139570506) is N'-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]-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]butanediamide.
What is the SMILES notation for N'-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]-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]butanediamide?
The canonical SMILES for N'-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]-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]butanediamide is COCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CNC(=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 N'-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]-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]butanediamide?
The InChIKey is WELNYVOLNUYZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H54ClF2N11O8S3/c1-62(2)15-19-73-28-33(23-39(64)55-24-29-4-6-30(7-5-29)27-63-46-42(58-49(63)67)44(53)59-48(60-46)71-17-16-70-3)47(66)54-14-18-72-20-21-74(68,69)61-38-13-12-37(51)40(41(38)52)43(65)36-26-57-45-35(36)22-32(25-56-45)31-8-10-34(50)11-9-31/h4-13,22,25-26,33,61H,14-21,23-24,27-28H2,1-3H3,(H,54,66)(H,55,64)(H,56,57)(H,58,67)(H2,53,59,60).
What are the key properties of N'-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]-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]butanediamide?
N'-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]-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]butanediamide has a molecular weight of 1094.69 g/mol, XLogP of 5.69, 27 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]-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]butanediamide is sourced from PubChem (CID 139570506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).