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

C12H9FN6O — CID 13011933

IUPAC1-(2-fluorophenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea
SMILESO=C(Nc1ccccc1F)Nc1ncnc2[nH]ncc12
InChIInChI=1S/C12H9FN6O/c13-8-3-1-2-4-9(8)17-12(20)18-10-7-5-16-19-11(7)15-6-14-10/h1-6H,(H3,14,15,16,17,18,19,20)
InChIKeyUAAJGJQETAMKEF-UHFFFAOYSA-N
MW272.24 g/mol
LogP2.14
Rot. Bonds2

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

1-(2-fluorophenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea (PubChem CID 13011933) has the molecular formula C12H9FN6O and a molecular weight of 272.24 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea
PubChem CID13011933
Molecular FormulaC12H9FN6O
Molecular Weight272.24 g/mol
Exact Mass272.08
IUPAC Name1-(2-fluorophenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea
SMILESO=C(Nc1ccccc1F)Nc1ncnc2[nH]ncc12
InChIInChI=1S/C12H9FN6O/c13-8-3-1-2-4-9(8)17-12(20)18-10-7-5-16-19-11(7)15-6-14-10/h1-6H,(H3,14,15,16,17,18,19,20)
InChIKeyUAAJGJQETAMKEF-UHFFFAOYSA-N
XLogP2.14
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.24
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea?
The IUPAC name of 1-(2-fluorophenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea (CID 13011933) is 1-(2-fluorophenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea.
What is the SMILES notation for 1-(2-fluorophenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea?
The canonical SMILES for 1-(2-fluorophenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea is O=C(Nc1ccccc1F)Nc1ncnc2[nH]ncc12.
What is the InChIKey of 1-(2-fluorophenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea?
The InChIKey is UAAJGJQETAMKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN6O/c13-8-3-1-2-4-9(8)17-12(20)18-10-7-5-16-19-11(7)15-6-14-10/h1-6H,(H3,14,15,16,17,18,19,20).
What are the key properties of 1-(2-fluorophenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea?
1-(2-fluorophenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea has a molecular weight of 272.24 g/mol, XLogP of 2.14, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea is sourced from PubChem (CID 13011933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).