1-[3-(ethylsulfonylamino)-2,6-difluorophenyl]-3-(3-methoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea

C15H15F2N7O4S — CID 50995347

IUPAC1-[3-(ethylsulfonylamino)-2,6-difluorophenyl]-3-(3-methoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea
SMILESCCS(=O)(=O)Nc1ccc(F)c(NC(=O)Nc2ncnc3[nH]nc(OC)c23)c1F
InChIInChI=1S/C15H15F2N7O4S/c1-3-29(26,27)24-8-5-4-7(16)11(10(8)17)20-15(25)21-12-9-13(19-6-18-12)22-23-14(9)28-2/h4-6,24H,3H2,1-2H3,(H3,18,19,20,21,22,23,25)
InChIKeyGXGYZNRJDJOOBJ-UHFFFAOYSA-N
MW427.39 g/mol
LogP2.05
Rot. Bonds6

About 1-[3-(ethylsulfonylamino)-2,6-difluorophenyl]-3-(3-methoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea

1-[3-(ethylsulfonylamino)-2,6-difluorophenyl]-3-(3-methoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea (PubChem CID 50995347) has the molecular formula C15H15F2N7O4S and a molecular weight of 427.39 g/mol. Its IUPAC name is 1-[3-(ethylsulfonylamino)-2,6-difluorophenyl]-3-(3-methoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea.

Molecular Properties

Compound Name1-[3-(ethylsulfonylamino)-2,6-difluorophenyl]-3-(3-methoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea
PubChem CID50995347
Molecular FormulaC15H15F2N7O4S
Molecular Weight427.39 g/mol
Exact Mass427.09
IUPAC Name1-[3-(ethylsulfonylamino)-2,6-difluorophenyl]-3-(3-methoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea
SMILESCCS(=O)(=O)Nc1ccc(F)c(NC(=O)Nc2ncnc3[nH]nc(OC)c23)c1F
InChIInChI=1S/C15H15F2N7O4S/c1-3-29(26,27)24-8-5-4-7(16)11(10(8)17)20-15(25)21-12-9-13(19-6-18-12)22-23-14(9)28-2/h4-6,24H,3H2,1-2H3,(H3,18,19,20,21,22,23,25)
InChIKeyGXGYZNRJDJOOBJ-UHFFFAOYSA-N
XLogP2.05
TPSA150.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.39
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-[3-(ethylsulfonylamino)-2,6-difluorophenyl]-3-(3-methoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-(ethylsulfonylamino)-2,6-difluorophenyl]-3-(3-methoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea?
The IUPAC name of 1-[3-(ethylsulfonylamino)-2,6-difluorophenyl]-3-(3-methoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea (CID 50995347) is 1-[3-(ethylsulfonylamino)-2,6-difluorophenyl]-3-(3-methoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea.
What is the SMILES notation for 1-[3-(ethylsulfonylamino)-2,6-difluorophenyl]-3-(3-methoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea?
The canonical SMILES for 1-[3-(ethylsulfonylamino)-2,6-difluorophenyl]-3-(3-methoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea is CCS(=O)(=O)Nc1ccc(F)c(NC(=O)Nc2ncnc3[nH]nc(OC)c23)c1F.
What is the InChIKey of 1-[3-(ethylsulfonylamino)-2,6-difluorophenyl]-3-(3-methoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea?
The InChIKey is GXGYZNRJDJOOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2N7O4S/c1-3-29(26,27)24-8-5-4-7(16)11(10(8)17)20-15(25)21-12-9-13(19-6-18-12)22-23-14(9)28-2/h4-6,24H,3H2,1-2H3,(H3,18,19,20,21,22,23,25).
What are the key properties of 1-[3-(ethylsulfonylamino)-2,6-difluorophenyl]-3-(3-methoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea?
1-[3-(ethylsulfonylamino)-2,6-difluorophenyl]-3-(3-methoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea has a molecular weight of 427.39 g/mol, XLogP of 2.05, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(ethylsulfonylamino)-2,6-difluorophenyl]-3-(3-methoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea is sourced from PubChem (CID 50995347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).