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

C13H11F2N7O2 — CID 67971338

IUPAC1-(3-amino-2,6-difluorophenyl)-3-(3-methoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea
SMILESCOc1n[nH]c2ncnc(NC(=O)Nc3c(F)ccc(N)c3F)c12
InChIInChI=1S/C13H11F2N7O2/c1-24-12-7-10(17-4-18-11(7)21-22-12)20-13(23)19-9-5(14)2-3-6(16)8(9)15/h2-4H,16H2,1H3,(H3,17,18,19,20,21,22,23)
InChIKeyPGJGNXHVBQYHKA-UHFFFAOYSA-N
MW335.27 g/mol
LogP1.87
Rot. Bonds3

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

1-(3-amino-2,6-difluorophenyl)-3-(3-methoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea (PubChem CID 67971338) has the molecular formula C13H11F2N7O2 and a molecular weight of 335.27 g/mol. Its IUPAC name is 1-(3-amino-2,6-difluorophenyl)-3-(3-methoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea.

Molecular Properties

Compound Name1-(3-amino-2,6-difluorophenyl)-3-(3-methoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea
PubChem CID67971338
Molecular FormulaC13H11F2N7O2
Molecular Weight335.27 g/mol
Exact Mass335.09
IUPAC Name1-(3-amino-2,6-difluorophenyl)-3-(3-methoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea
SMILESCOc1n[nH]c2ncnc(NC(=O)Nc3c(F)ccc(N)c3F)c12
InChIInChI=1S/C13H11F2N7O2/c1-24-12-7-10(17-4-18-11(7)21-22-12)20-13(23)19-9-5(14)2-3-6(16)8(9)15/h2-4H,16H2,1H3,(H3,17,18,19,20,21,22,23)
InChIKeyPGJGNXHVBQYHKA-UHFFFAOYSA-N
XLogP1.87
TPSA130.84 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.27
LogP ≤ 51.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(3-amino-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

Related Compounds

1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-(3-methoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea
CID 50995705
1-[6-chloro-2-fluoro-3-(propylsulfonylamino)phenyl]-3-(3-methoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea
CID 50915118
Propane-1-sulfonic acid {2-chloro-4-fluoro-3-[3-(3-methoxy-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-ureido]-phenyl}-amide
CID 50995346
1-[3-(ethylsulfonylamino)-2,6-difluorophenyl]-3-(3-methoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea
CID 50995347
1-[6-chloro-3-(ethylsulfonylamino)-2-fluorophenyl]-3-(3-methoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea
CID 50995348
1-[2-chloro-3-(ethylsulfonylamino)-6-fluorophenyl]-3-(3-methoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea
CID 50995524
N-(3-(3-(3-ethoxy-1H-pyrazolo[3,4-d]pyrimidin-4-yl)ureido)-2,4-difluorophenyl)propane-1-sulfonamide
CID 50995704
1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-[3-(3-hydroxypropoxy)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]urea
CID 50995892
1-[2,6-difluoro-3-[methyl(propylsulfonyl)amino]phenyl]-3-(3-ethoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea
CID 67034778
1-(3-amino-2,6-difluorophenyl)-3-(3-morpholin-4-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea
CID 67970827
1-(3-amino-2,6-difluorophenyl)-3-(3-pyrrolidin-1-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea
CID 67971188
2,4-difluoro-3-[(3-methoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)carbamoylamino]benzamide
CID 67971334

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-2,6-difluorophenyl)-3-(3-methoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea?
The IUPAC name of 1-(3-amino-2,6-difluorophenyl)-3-(3-methoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea (CID 67971338) is 1-(3-amino-2,6-difluorophenyl)-3-(3-methoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea.
What is the SMILES notation for 1-(3-amino-2,6-difluorophenyl)-3-(3-methoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea?
The canonical SMILES for 1-(3-amino-2,6-difluorophenyl)-3-(3-methoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea is COc1n[nH]c2ncnc(NC(=O)Nc3c(F)ccc(N)c3F)c12.
What is the InChIKey of 1-(3-amino-2,6-difluorophenyl)-3-(3-methoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea?
The InChIKey is PGJGNXHVBQYHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N7O2/c1-24-12-7-10(17-4-18-11(7)21-22-12)20-13(23)19-9-5(14)2-3-6(16)8(9)15/h2-4H,16H2,1H3,(H3,17,18,19,20,21,22,23).
What are the key properties of 1-(3-amino-2,6-difluorophenyl)-3-(3-methoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea?
1-(3-amino-2,6-difluorophenyl)-3-(3-methoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea has a molecular weight of 335.27 g/mol, XLogP of 1.87, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-2,6-difluorophenyl)-3-(3-methoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea is sourced from PubChem (CID 67971338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).