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

C12H9F2N7O — CID 67971415

IUPAC1-(3-amino-2,6-difluorophenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea
SMILESNc1ccc(F)c(NC(=O)Nc2ncnc3[nH]ncc23)c1F
InChIInChI=1S/C12H9F2N7O/c13-6-1-2-7(15)8(14)9(6)19-12(22)20-10-5-3-18-21-11(5)17-4-16-10/h1-4H,15H2,(H3,16,17,18,19,20,21,22)
InChIKeyWOWJVNPXXYWKFC-UHFFFAOYSA-N
MW305.25 g/mol
LogP1.86
Rot. Bonds2

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

1-(3-amino-2,6-difluorophenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea (PubChem CID 67971415) has the molecular formula C12H9F2N7O and a molecular weight of 305.25 g/mol. Its IUPAC name is 1-(3-amino-2,6-difluorophenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea.

Molecular Properties

Compound Name1-(3-amino-2,6-difluorophenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea
PubChem CID67971415
Molecular FormulaC12H9F2N7O
Molecular Weight305.25 g/mol
Exact Mass305.08
IUPAC Name1-(3-amino-2,6-difluorophenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea
SMILESNc1ccc(F)c(NC(=O)Nc2ncnc3[nH]ncc23)c1F
InChIInChI=1S/C12H9F2N7O/c13-6-1-2-7(15)8(14)9(6)19-12(22)20-10-5-3-18-21-11(5)17-4-16-10/h1-4H,15H2,(H3,16,17,18,19,20,21,22)
InChIKeyWOWJVNPXXYWKFC-UHFFFAOYSA-N
XLogP1.86
TPSA121.61 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 51.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-amino-2,6-difluorophenyl)-3-(3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)urea
CID 67971816
1-(3-amino-2,6-difluorophenyl)-3-(3-methoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea
CID 67971338
2,4-difluoro-3-(7H-purin-6-ylcarbamoylamino)benzamide
CID 67971581
4-methyl-N-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)benzamide
CID 142065920
1-(4-phenylbutyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea
CID 13011931
1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-(3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)urea
CID 50995526
2,4-difluoro-3-[[8-(trifluoromethyl)-7H-purin-6-yl]carbamoylamino]benzamide
CID 67971364
1-[3-(ethylsulfonylamino)-2,6-difluorophenyl]-3-(3-methoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea
CID 50995347
N-(2,4-difluorophenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine
CID 42226838
3-amino-2,6-difluoro-N-(1H-indazol-4-yl)benzamide
CID 79758086
N-(2-fluoroethyl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine
CID 131102033
(2S)-N,2-diphenyl-2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)acetamide
CID 95767770

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-2,6-difluorophenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea?
The IUPAC name of 1-(3-amino-2,6-difluorophenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea (CID 67971415) is 1-(3-amino-2,6-difluorophenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea.
What is the SMILES notation for 1-(3-amino-2,6-difluorophenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea?
The canonical SMILES for 1-(3-amino-2,6-difluorophenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea is Nc1ccc(F)c(NC(=O)Nc2ncnc3[nH]ncc23)c1F.
What is the InChIKey of 1-(3-amino-2,6-difluorophenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea?
The InChIKey is WOWJVNPXXYWKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2N7O/c13-6-1-2-7(15)8(14)9(6)19-12(22)20-10-5-3-18-21-11(5)17-4-16-10/h1-4H,15H2,(H3,16,17,18,19,20,21,22).
What are the key properties of 1-(3-amino-2,6-difluorophenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea?
1-(3-amino-2,6-difluorophenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea has a molecular weight of 305.25 g/mol, XLogP of 1.86, 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-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea is sourced from PubChem (CID 67971415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).