4-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenol

C17H13ClN6O — CID 5327829

IUPAC4-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenol
SMILESOc1ccc(Nc2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1
InChIInChI=1S/C17H13ClN6O/c18-10-2-1-3-12(8-10)22-15-14-16(20-9-19-15)23-24-17(14)21-11-4-6-13(25)7-5-11/h1-9,25H,(H3,19,20,21,22,23,24)
InChIKeyDBDQLLPCPIODHI-UHFFFAOYSA-N
MW352.79 g/mol
LogP4.20
Rot. Bonds4

About 4-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenol

4-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenol (PubChem CID 5327829) has the molecular formula C17H13ClN6O and a molecular weight of 352.79 g/mol. Its IUPAC name is 4-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenol.

Molecular Properties

Compound Name4-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenol
PubChem CID5327829
Molecular FormulaC17H13ClN6O
Molecular Weight352.79 g/mol
Exact Mass352.08
IUPAC Name4-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenol
SMILESOc1ccc(Nc2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1
InChIInChI=1S/C17H13ClN6O/c18-10-2-1-3-12(8-10)22-15-14-16(20-9-19-15)23-24-17(14)21-11-4-6-13(25)7-5-11/h1-9,25H,(H3,19,20,21,22,23,24)
InChIKeyDBDQLLPCPIODHI-UHFFFAOYSA-N
XLogP4.20
TPSA98.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.79
LogP ≤ 54.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenol?
The IUPAC name of 4-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenol (CID 5327829) is 4-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenol.
What is the SMILES notation for 4-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenol?
The canonical SMILES for 4-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenol is Oc1ccc(Nc2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1.
What is the InChIKey of 4-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenol?
The InChIKey is DBDQLLPCPIODHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN6O/c18-10-2-1-3-12(8-10)22-15-14-16(20-9-19-15)23-24-17(14)21-11-4-6-13(25)7-5-11/h1-9,25H,(H3,19,20,21,22,23,24).
What are the key properties of 4-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenol?
4-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenol has a molecular weight of 352.79 g/mol, XLogP of 4.20, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenol is sourced from PubChem (CID 5327829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).