1-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]-3-[2-[2-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]sulfinamoylethylsulfanyl]ethyl]urea

C41H39ClF2N10O5S2 — CID 139570504

IUPAC1-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]-3-[2-[2-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]sulfinamoylethylsulfanyl]ethyl]urea
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(NC(=O)NCCSCCS(=O)Nc4ccc(F)c(C(=O)c5c[nH]c6ncc(-c7ccc(Cl)cc7)cc56)c4F)cc3)c2n1
InChIInChI=1S/C41H39ClF2N10O5S2/c1-2-3-15-59-40-51-36(45)34-38(52-40)54(41(57)50-34)22-23-4-10-27(11-5-23)49-39(56)46-14-16-60-17-18-61(58)53-31-13-12-30(43)32(33(31)44)35(55)29-21-48-37-28(29)19-25(20-47-37)24-6-8-26(42)9-7-24/h4-13,19-21,53H,2-3,14-18,22H2,1H3,(H,47,48)(H,50,57)(H2,45,51,52)(H2,46,49,56)
InChIKeyZCGBXGLIZYTEIY-UHFFFAOYSA-N
MW889.41 g/mol
LogP7.27
Rot. Bonds18

About 1-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]-3-[2-[2-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]sulfinamoylethylsulfanyl]ethyl]urea

1-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]-3-[2-[2-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]sulfinamoylethylsulfanyl]ethyl]urea (PubChem CID 139570504) has the molecular formula C41H39ClF2N10O5S2 and a molecular weight of 889.41 g/mol. Its IUPAC name is 1-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]-3-[2-[2-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]sulfinamoylethylsulfanyl]ethyl]urea.

Molecular Properties

Compound Name1-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]-3-[2-[2-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]sulfinamoylethylsulfanyl]ethyl]urea
PubChem CID139570504
Molecular FormulaC41H39ClF2N10O5S2
Molecular Weight889.41 g/mol
Exact Mass888.22
IUPAC Name1-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]-3-[2-[2-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]sulfinamoylethylsulfanyl]ethyl]urea
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(NC(=O)NCCSCCS(=O)Nc4ccc(F)c(C(=O)c5c[nH]c6ncc(-c7ccc(Cl)cc7)cc56)c4F)cc3)c2n1
InChIInChI=1S/C41H39ClF2N10O5S2/c1-2-3-15-59-40-51-36(45)34-38(52-40)54(41(57)50-34)22-23-4-10-27(11-5-23)49-39(56)46-14-16-60-17-18-61(58)53-31-13-12-30(43)32(33(31)44)35(55)29-21-48-37-28(29)19-25(20-47-37)24-6-8-26(42)9-7-24/h4-13,19-21,53H,2-3,14-18,22H2,1H3,(H,47,48)(H,50,57)(H2,45,51,52)(H2,46,49,56)
InChIKeyZCGBXGLIZYTEIY-UHFFFAOYSA-N
XLogP7.27
TPSA214.80 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms61
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500889.41
LogP ≤ 57.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]-3-[2-[2-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]sulfinamoylethylsulfanyl]ethyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]-3-[2-[2-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]sulfinamoylethylsulfanyl]ethyl]urea?
The IUPAC name of 1-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]-3-[2-[2-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]sulfinamoylethylsulfanyl]ethyl]urea (CID 139570504) is 1-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]-3-[2-[2-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]sulfinamoylethylsulfanyl]ethyl]urea.
What is the SMILES notation for 1-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]-3-[2-[2-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]sulfinamoylethylsulfanyl]ethyl]urea?
The canonical SMILES for 1-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]-3-[2-[2-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]sulfinamoylethylsulfanyl]ethyl]urea is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(NC(=O)NCCSCCS(=O)Nc4ccc(F)c(C(=O)c5c[nH]c6ncc(-c7ccc(Cl)cc7)cc56)c4F)cc3)c2n1.
What is the InChIKey of 1-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]-3-[2-[2-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]sulfinamoylethylsulfanyl]ethyl]urea?
The InChIKey is ZCGBXGLIZYTEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39ClF2N10O5S2/c1-2-3-15-59-40-51-36(45)34-38(52-40)54(41(57)50-34)22-23-4-10-27(11-5-23)49-39(56)46-14-16-60-17-18-61(58)53-31-13-12-30(43)32(33(31)44)35(55)29-21-48-37-28(29)19-25(20-47-37)24-6-8-26(42)9-7-24/h4-13,19-21,53H,2-3,14-18,22H2,1H3,(H,47,48)(H,50,57)(H2,45,51,52)(H2,46,49,56).
What are the key properties of 1-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]-3-[2-[2-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]sulfinamoylethylsulfanyl]ethyl]urea?
1-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]-3-[2-[2-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]sulfinamoylethylsulfanyl]ethyl]urea has a molecular weight of 889.41 g/mol, XLogP of 7.27, 18 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]-3-[2-[2-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]sulfinamoylethylsulfanyl]ethyl]urea is sourced from PubChem (CID 139570504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).