1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-[3-(3-hydroxypropoxy)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]urea

C18H21F2N7O5S — CID 50995892

IUPAC1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-[3-(3-hydroxypropoxy)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]urea
SMILESCCCS(=O)(=O)Nc1ccc(F)c(NC(=O)Nc2ncnc3[nH]nc(OCCCO)c23)c1F
InChIInChI=1S/C18H21F2N7O5S/c1-2-8-33(30,31)27-11-5-4-10(19)14(13(11)20)23-18(29)24-15-12-16(22-9-21-15)25-26-17(12)32-7-3-6-28/h4-5,9,27-28H,2-3,6-8H2,1H3,(H3,21,22,23,24,25,26,29)
InChIKeyCWQPEUMMDTUXEX-UHFFFAOYSA-N
MW485.47 g/mol
LogP2.19
Rot. Bonds10

About 1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-[3-(3-hydroxypropoxy)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]urea

1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-[3-(3-hydroxypropoxy)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]urea (PubChem CID 50995892) has the molecular formula C18H21F2N7O5S and a molecular weight of 485.47 g/mol. Its IUPAC name is 1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-[3-(3-hydroxypropoxy)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]urea.

Molecular Properties

Compound Name1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-[3-(3-hydroxypropoxy)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]urea
PubChem CID50995892
Molecular FormulaC18H21F2N7O5S
Molecular Weight485.47 g/mol
Exact Mass485.13
IUPAC Name1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-[3-(3-hydroxypropoxy)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]urea
SMILESCCCS(=O)(=O)Nc1ccc(F)c(NC(=O)Nc2ncnc3[nH]nc(OCCCO)c23)c1F
InChIInChI=1S/C18H21F2N7O5S/c1-2-8-33(30,31)27-11-5-4-10(19)14(13(11)20)23-18(29)24-15-12-16(22-9-21-15)25-26-17(12)32-7-3-6-28/h4-5,9,27-28H,2-3,6-8H2,1H3,(H3,21,22,23,24,25,26,29)
InChIKeyCWQPEUMMDTUXEX-UHFFFAOYSA-N
XLogP2.19
TPSA171.22 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.47
LogP ≤ 52.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(3-hydroxypropoxy)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]urea?
The IUPAC name of 1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-[3-(3-hydroxypropoxy)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]urea (CID 50995892) is 1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-[3-(3-hydroxypropoxy)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]urea.
What is the SMILES notation for 1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-[3-(3-hydroxypropoxy)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]urea?
The canonical SMILES for 1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-[3-(3-hydroxypropoxy)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]urea is CCCS(=O)(=O)Nc1ccc(F)c(NC(=O)Nc2ncnc3[nH]nc(OCCCO)c23)c1F.
What is the InChIKey of 1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-[3-(3-hydroxypropoxy)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]urea?
The InChIKey is CWQPEUMMDTUXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N7O5S/c1-2-8-33(30,31)27-11-5-4-10(19)14(13(11)20)23-18(29)24-15-12-16(22-9-21-15)25-26-17(12)32-7-3-6-28/h4-5,9,27-28H,2-3,6-8H2,1H3,(H3,21,22,23,24,25,26,29).
What are the key properties of 1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-[3-(3-hydroxypropoxy)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]urea?
1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-[3-(3-hydroxypropoxy)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]urea has a molecular weight of 485.47 g/mol, XLogP of 2.19, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-[3-(3-hydroxypropoxy)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]urea is sourced from PubChem (CID 50995892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).