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

C12H8F2IN7O — CID 67971816

IUPAC1-(3-amino-2,6-difluorophenyl)-3-(3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)urea
SMILESNc1ccc(F)c(NC(=O)Nc2ncnc3n[nH]c(I)c23)c1F
InChIInChI=1S/C12H8F2IN7O/c13-4-1-2-5(16)7(14)8(4)19-12(23)20-10-6-9(15)21-22-11(6)18-3-17-10/h1-3H,16H2,(H3,17,18,19,20,21,22,23)
InChIKeyZIFOEFRRZVVIIQ-UHFFFAOYSA-N
MW431.14 g/mol
LogP2.46
Rot. Bonds2

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

1-(3-amino-2,6-difluorophenyl)-3-(3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)urea (PubChem CID 67971816) has the molecular formula C12H8F2IN7O and a molecular weight of 431.14 g/mol. Its IUPAC name is 1-(3-amino-2,6-difluorophenyl)-3-(3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)urea.

Molecular Properties

Compound Name1-(3-amino-2,6-difluorophenyl)-3-(3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)urea
PubChem CID67971816
Molecular FormulaC12H8F2IN7O
Molecular Weight431.14 g/mol
Exact Mass430.98
IUPAC Name1-(3-amino-2,6-difluorophenyl)-3-(3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)urea
SMILESNc1ccc(F)c(NC(=O)Nc2ncnc3n[nH]c(I)c23)c1F
InChIInChI=1S/C12H8F2IN7O/c13-4-1-2-5(16)7(14)8(4)19-12(23)20-10-6-9(15)21-22-11(6)18-3-17-10/h1-3H,16H2,(H3,17,18,19,20,21,22,23)
InChIKeyZIFOEFRRZVVIIQ-UHFFFAOYSA-N
XLogP2.46
TPSA121.61 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.14
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-(3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)urea
CID 50995526
1-(3-amino-2,6-difluorophenyl)-3-(3-methoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea
CID 67971338
1-(3-amino-2,6-difluorophenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea
CID 67971415
1-[3-(ethylsulfonylamino)-2,6-difluorophenyl]-3-(3-methoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea
CID 50995347
2,4-difluoro-3-(7H-purin-6-ylcarbamoylamino)benzamide
CID 67971581
2,4-difluoro-3-[[8-(trifluoromethyl)-7H-purin-6-yl]carbamoylamino]benzamide
CID 67971364
2-chloro-4-fluoro-3-[(3-methoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)carbamoylamino]benzamide
CID 67971460
1-[2,6-difluoro-3-[methyl(propylsulfonyl)amino]phenyl]-3-(3-ethoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea
CID 67034778
1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-(5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)urea
CID 50995894
3-fluoro-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 122381068
4-fluoro-3-iodo-2H-indazol-7-amine
CID 24729238
1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-(6-hydrazinylpyrimidin-4-yl)urea
CID 50997527

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-2,6-difluorophenyl)-3-(3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)urea?
The IUPAC name of 1-(3-amino-2,6-difluorophenyl)-3-(3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)urea (CID 67971816) is 1-(3-amino-2,6-difluorophenyl)-3-(3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)urea.
What is the SMILES notation for 1-(3-amino-2,6-difluorophenyl)-3-(3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)urea?
The canonical SMILES for 1-(3-amino-2,6-difluorophenyl)-3-(3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)urea is Nc1ccc(F)c(NC(=O)Nc2ncnc3n[nH]c(I)c23)c1F.
What is the InChIKey of 1-(3-amino-2,6-difluorophenyl)-3-(3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)urea?
The InChIKey is ZIFOEFRRZVVIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2IN7O/c13-4-1-2-5(16)7(14)8(4)19-12(23)20-10-6-9(15)21-22-11(6)18-3-17-10/h1-3H,16H2,(H3,17,18,19,20,21,22,23).
What are the key properties of 1-(3-amino-2,6-difluorophenyl)-3-(3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)urea?
1-(3-amino-2,6-difluorophenyl)-3-(3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)urea has a molecular weight of 431.14 g/mol, XLogP of 2.46, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-2,6-difluorophenyl)-3-(3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)urea is sourced from PubChem (CID 67971816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).