4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)aniline

C11H9N5O — CID 71575643

IUPAC4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)aniline
SMILESNc1ccc(Oc2ncnc3[nH]ncc23)cc1
InChIInChI=1S/C11H9N5O/c12-7-1-3-8(4-2-7)17-11-9-5-15-16-10(9)13-6-14-11/h1-6H,12H2,(H,13,14,15,16)
InChIKeyDSMOSTFTDMVZCA-UHFFFAOYSA-N
MW227.23 g/mol
LogP1.73
Rot. Bonds2

About 4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)aniline

4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)aniline (PubChem CID 71575643) has the molecular formula C11H9N5O and a molecular weight of 227.23 g/mol. Its IUPAC name is 4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)aniline.

Molecular Properties

Compound Name4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)aniline
PubChem CID71575643
Molecular FormulaC11H9N5O
Molecular Weight227.23 g/mol
Exact Mass227.08
IUPAC Name4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)aniline
SMILESNc1ccc(Oc2ncnc3[nH]ncc23)cc1
InChIInChI=1S/C11H9N5O/c12-7-1-3-8(4-2-7)17-11-9-5-15-16-10(9)13-6-14-11/h1-6H,12H2,(H,13,14,15,16)
InChIKeyDSMOSTFTDMVZCA-UHFFFAOYSA-N
XLogP1.73
TPSA89.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)aniline?
The IUPAC name of 4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)aniline (CID 71575643) is 4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)aniline.
What is the SMILES notation for 4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)aniline?
The canonical SMILES for 4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)aniline is Nc1ccc(Oc2ncnc3[nH]ncc23)cc1.
What is the InChIKey of 4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)aniline?
The InChIKey is DSMOSTFTDMVZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5O/c12-7-1-3-8(4-2-7)17-11-9-5-15-16-10(9)13-6-14-11/h1-6H,12H2,(H,13,14,15,16).
What are the key properties of 4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)aniline?
4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)aniline has a molecular weight of 227.23 g/mol, XLogP of 1.73, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)aniline is sourced from PubChem (CID 71575643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).