1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-(3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)urea

C15H14F2IN7O3S — CID 50995526

IUPAC1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-(3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)urea
SMILESCCCS(=O)(=O)Nc1ccc(F)c(NC(=O)Nc2ncnc3n[nH]c(I)c23)c1F
InChIInChI=1S/C15H14F2IN7O3S/c1-2-5-29(27,28)25-8-4-3-7(16)11(10(8)17)21-15(26)22-13-9-12(18)23-24-14(9)20-6-19-13/h3-4,6,25H,2,5H2,1H3,(H3,19,20,21,22,23,24,26)
InChIKeyOQORIMJLRWTEBS-UHFFFAOYSA-N
MW537.29 g/mol
LogP3.03
Rot. Bonds6

About 1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-(3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)urea

1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-(3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)urea (PubChem CID 50995526) has the molecular formula C15H14F2IN7O3S and a molecular weight of 537.29 g/mol. Its IUPAC name is 1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-(3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)urea.

Molecular Properties

Compound Name1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-(3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)urea
PubChem CID50995526
Molecular FormulaC15H14F2IN7O3S
Molecular Weight537.29 g/mol
Exact Mass536.99
IUPAC Name1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-(3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)urea
SMILESCCCS(=O)(=O)Nc1ccc(F)c(NC(=O)Nc2ncnc3n[nH]c(I)c23)c1F
InChIInChI=1S/C15H14F2IN7O3S/c1-2-5-29(27,28)25-8-4-3-7(16)11(10(8)17)21-15(26)22-13-9-12(18)23-24-14(9)20-6-19-13/h3-4,6,25H,2,5H2,1H3,(H3,19,20,21,22,23,24,26)
InChIKeyOQORIMJLRWTEBS-UHFFFAOYSA-N
XLogP3.03
TPSA141.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.29
LogP ≤ 53.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-(3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)urea?
The IUPAC name of 1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-(3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)urea (CID 50995526) is 1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-(3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)urea.
What is the SMILES notation for 1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-(3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)urea?
The canonical SMILES for 1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-(3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)urea is CCCS(=O)(=O)Nc1ccc(F)c(NC(=O)Nc2ncnc3n[nH]c(I)c23)c1F.
What is the InChIKey of 1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-(3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)urea?
The InChIKey is OQORIMJLRWTEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2IN7O3S/c1-2-5-29(27,28)25-8-4-3-7(16)11(10(8)17)21-15(26)22-13-9-12(18)23-24-14(9)20-6-19-13/h3-4,6,25H,2,5H2,1H3,(H3,19,20,21,22,23,24,26).
What are the key properties of 1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-(3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)urea?
1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-(3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)urea has a molecular weight of 537.29 g/mol, XLogP of 3.03, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-(3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)urea is sourced from PubChem (CID 50995526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).