4-(3-chlorophenoxy)-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-3-amine

C17H11Cl2N5O — CID 5327847

IUPAC4-(3-chlorophenoxy)-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-3-amine
SMILESClc1cccc(Nc2[nH]nc3ncnc(Oc4cccc(Cl)c4)c23)c1
InChIInChI=1S/C17H11Cl2N5O/c18-10-3-1-5-12(7-10)22-16-14-15(23-24-16)20-9-21-17(14)25-13-6-2-4-11(19)8-13/h1-9H,(H2,20,21,22,23,24)
InChIKeyPDMAVKGRERGACM-UHFFFAOYSA-N
MW372.22 g/mol
LogP5.20
Rot. Bonds4

About 4-(3-chlorophenoxy)-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-3-amine

4-(3-chlorophenoxy)-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-3-amine (PubChem CID 5327847) has the molecular formula C17H11Cl2N5O and a molecular weight of 372.22 g/mol. Its IUPAC name is 4-(3-chlorophenoxy)-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-3-amine.

Molecular Properties

Compound Name4-(3-chlorophenoxy)-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-3-amine
PubChem CID5327847
Molecular FormulaC17H11Cl2N5O
Molecular Weight372.22 g/mol
Exact Mass371.03
IUPAC Name4-(3-chlorophenoxy)-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-3-amine
SMILESClc1cccc(Nc2[nH]nc3ncnc(Oc4cccc(Cl)c4)c23)c1
InChIInChI=1S/C17H11Cl2N5O/c18-10-3-1-5-12(7-10)22-16-14-15(23-24-16)20-9-21-17(14)25-13-6-2-4-11(19)8-13/h1-9H,(H2,20,21,22,23,24)
InChIKeyPDMAVKGRERGACM-UHFFFAOYSA-N
XLogP5.20
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.22
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenoxy)-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-3-amine?
The IUPAC name of 4-(3-chlorophenoxy)-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-3-amine (CID 5327847) is 4-(3-chlorophenoxy)-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-3-amine.
What is the SMILES notation for 4-(3-chlorophenoxy)-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-3-amine?
The canonical SMILES for 4-(3-chlorophenoxy)-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-3-amine is Clc1cccc(Nc2[nH]nc3ncnc(Oc4cccc(Cl)c4)c23)c1.
What is the InChIKey of 4-(3-chlorophenoxy)-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-3-amine?
The InChIKey is PDMAVKGRERGACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2N5O/c18-10-3-1-5-12(7-10)22-16-14-15(23-24-16)20-9-21-17(14)25-13-6-2-4-11(19)8-13/h1-9H,(H2,20,21,22,23,24).
What are the key properties of 4-(3-chlorophenoxy)-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-3-amine?
4-(3-chlorophenoxy)-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-3-amine has a molecular weight of 372.22 g/mol, XLogP of 5.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenoxy)-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-3-amine is sourced from PubChem (CID 5327847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).