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

C16H17ClFN7O4S — CID 50995346

IUPAC1-[2-chloro-6-fluoro-3-(propylsulfonylamino)phenyl]-3-(3-methoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea
SMILESCCCS(=O)(=O)Nc1ccc(F)c(NC(=O)Nc2ncnc3[nH]nc(OC)c23)c1Cl
InChIInChI=1S/C16H17ClFN7O4S/c1-3-6-30(27,28)25-9-5-4-8(18)12(11(9)17)21-16(26)22-13-10-14(20-7-19-13)23-24-15(10)29-2/h4-5,7,25H,3,6H2,1-2H3,(H3,19,20,21,22,23,24,26)
InChIKeyRSKMEHXGKRDMPR-UHFFFAOYSA-N
MW457.88 g/mol
LogP2.95
Rot. Bonds7

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

1-[2-chloro-6-fluoro-3-(propylsulfonylamino)phenyl]-3-(3-methoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea (PubChem CID 50995346) has the molecular formula C16H17ClFN7O4S and a molecular weight of 457.88 g/mol. Its IUPAC name is 1-[2-chloro-6-fluoro-3-(propylsulfonylamino)phenyl]-3-(3-methoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea.

Molecular Properties

Compound Name1-[2-chloro-6-fluoro-3-(propylsulfonylamino)phenyl]-3-(3-methoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea
PubChem CID50995346
Molecular FormulaC16H17ClFN7O4S
Molecular Weight457.88 g/mol
Exact Mass457.07
IUPAC Name1-[2-chloro-6-fluoro-3-(propylsulfonylamino)phenyl]-3-(3-methoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea
SMILESCCCS(=O)(=O)Nc1ccc(F)c(NC(=O)Nc2ncnc3[nH]nc(OC)c23)c1Cl
InChIInChI=1S/C16H17ClFN7O4S/c1-3-6-30(27,28)25-9-5-4-8(18)12(11(9)17)21-16(26)22-13-10-14(20-7-19-13)23-24-15(10)29-2/h4-5,7,25H,3,6H2,1-2H3,(H3,19,20,21,22,23,24,26)
InChIKeyRSKMEHXGKRDMPR-UHFFFAOYSA-N
XLogP2.95
TPSA150.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.88
LogP ≤ 52.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-6-fluoro-3-(propylsulfonylamino)phenyl]-3-(3-methoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea?
The IUPAC name of 1-[2-chloro-6-fluoro-3-(propylsulfonylamino)phenyl]-3-(3-methoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea (CID 50995346) is 1-[2-chloro-6-fluoro-3-(propylsulfonylamino)phenyl]-3-(3-methoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea.
What is the SMILES notation for 1-[2-chloro-6-fluoro-3-(propylsulfonylamino)phenyl]-3-(3-methoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea?
The canonical SMILES for 1-[2-chloro-6-fluoro-3-(propylsulfonylamino)phenyl]-3-(3-methoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea is CCCS(=O)(=O)Nc1ccc(F)c(NC(=O)Nc2ncnc3[nH]nc(OC)c23)c1Cl.
What is the InChIKey of 1-[2-chloro-6-fluoro-3-(propylsulfonylamino)phenyl]-3-(3-methoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea?
The InChIKey is RSKMEHXGKRDMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFN7O4S/c1-3-6-30(27,28)25-9-5-4-8(18)12(11(9)17)21-16(26)22-13-10-14(20-7-19-13)23-24-15(10)29-2/h4-5,7,25H,3,6H2,1-2H3,(H3,19,20,21,22,23,24,26).
What are the key properties of 1-[2-chloro-6-fluoro-3-(propylsulfonylamino)phenyl]-3-(3-methoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea?
1-[2-chloro-6-fluoro-3-(propylsulfonylamino)phenyl]-3-(3-methoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea has a molecular weight of 457.88 g/mol, XLogP of 2.95, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-6-fluoro-3-(propylsulfonylamino)phenyl]-3-(3-methoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea is sourced from PubChem (CID 50995346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).