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

C17H19F2N7O4S — CID 50995704

IUPAC1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-(3-ethoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea
SMILESCCCS(=O)(=O)Nc1ccc(F)c(NC(=O)Nc2ncnc3[nH]nc(OCC)c23)c1F
InChIInChI=1S/C17H19F2N7O4S/c1-3-7-31(28,29)26-10-6-5-9(18)13(12(10)19)22-17(27)23-14-11-15(21-8-20-14)24-25-16(11)30-4-2/h5-6,8,26H,3-4,7H2,1-2H3,(H3,20,21,22,23,24,25,27)
InChIKeyXXZANLGZSGEDIG-UHFFFAOYSA-N
MW455.45 g/mol
LogP2.83
Rot. Bonds8

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

1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-(3-ethoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea (PubChem CID 50995704) has the molecular formula C17H19F2N7O4S and a molecular weight of 455.45 g/mol. Its IUPAC name is 1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-(3-ethoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea.

Molecular Properties

Compound Name1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-(3-ethoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea
PubChem CID50995704
Molecular FormulaC17H19F2N7O4S
Molecular Weight455.45 g/mol
Exact Mass455.12
IUPAC Name1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-(3-ethoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea
SMILESCCCS(=O)(=O)Nc1ccc(F)c(NC(=O)Nc2ncnc3[nH]nc(OCC)c23)c1F
InChIInChI=1S/C17H19F2N7O4S/c1-3-7-31(28,29)26-10-6-5-9(18)13(12(10)19)22-17(27)23-14-11-15(21-8-20-14)24-25-16(11)30-4-2/h5-6,8,26H,3-4,7H2,1-2H3,(H3,20,21,22,23,24,25,27)
InChIKeyXXZANLGZSGEDIG-UHFFFAOYSA-N
XLogP2.83
TPSA150.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.45
LogP ≤ 52.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-(3-ethoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea?
The IUPAC name of 1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-(3-ethoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea (CID 50995704) is 1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-(3-ethoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea.
What is the SMILES notation for 1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-(3-ethoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea?
The canonical SMILES for 1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-(3-ethoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea is CCCS(=O)(=O)Nc1ccc(F)c(NC(=O)Nc2ncnc3[nH]nc(OCC)c23)c1F.
What is the InChIKey of 1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-(3-ethoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea?
The InChIKey is XXZANLGZSGEDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N7O4S/c1-3-7-31(28,29)26-10-6-5-9(18)13(12(10)19)22-17(27)23-14-11-15(21-8-20-14)24-25-16(11)30-4-2/h5-6,8,26H,3-4,7H2,1-2H3,(H3,20,21,22,23,24,25,27).
What are the key properties of 1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-(3-ethoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea?
1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-(3-ethoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea has a molecular weight of 455.45 g/mol, XLogP of 2.83, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-(3-ethoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea is sourced from PubChem (CID 50995704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).