1-benzyl-6-[(2-chloro-4-pyridinyl)methoxy]pyrazolo[3,4-d]pyrimidin-4-amine

C18H15ClN6O — CID 146187740

IUPAC1-benzyl-6-[(2-chloro-4-pyridinyl)methoxy]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1nc(OCc2ccnc(Cl)c2)nc2c1cnn2Cc1ccccc1
InChIInChI=1S/C18H15ClN6O/c19-15-8-13(6-7-21-15)11-26-18-23-16(20)14-9-22-25(17(14)24-18)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H2,20,23,24)
InChIKeyHQTFHEMGRXMLDS-UHFFFAOYSA-N
MW366.81 g/mol
LogP3.08
Rot. Bonds5

About 1-benzyl-6-[(2-chloro-4-pyridinyl)methoxy]pyrazolo[3,4-d]pyrimidin-4-amine

1-benzyl-6-[(2-chloro-4-pyridinyl)methoxy]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 146187740) has the molecular formula C18H15ClN6O and a molecular weight of 366.81 g/mol. Its IUPAC name is 1-benzyl-6-[(2-chloro-4-pyridinyl)methoxy]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-benzyl-6-[(2-chloro-4-pyridinyl)methoxy]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID146187740
Molecular FormulaC18H15ClN6O
Molecular Weight366.81 g/mol
Exact Mass366.10
IUPAC Name1-benzyl-6-[(2-chloro-4-pyridinyl)methoxy]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1nc(OCc2ccnc(Cl)c2)nc2c1cnn2Cc1ccccc1
InChIInChI=1S/C18H15ClN6O/c19-15-8-13(6-7-21-15)11-26-18-23-16(20)14-9-22-25(17(14)24-18)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H2,20,23,24)
InChIKeyHQTFHEMGRXMLDS-UHFFFAOYSA-N
XLogP3.08
TPSA91.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.81
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1-benzyl-6-[(2-chloro-4-pyridinyl)methoxy]pyrazolo[3,4-d]pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-[(2-chloro-4-pyridinyl)methoxy]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-benzyl-6-[(2-chloro-4-pyridinyl)methoxy]pyrazolo[3,4-d]pyrimidin-4-amine (CID 146187740) is 1-benzyl-6-[(2-chloro-4-pyridinyl)methoxy]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-benzyl-6-[(2-chloro-4-pyridinyl)methoxy]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-benzyl-6-[(2-chloro-4-pyridinyl)methoxy]pyrazolo[3,4-d]pyrimidin-4-amine is Nc1nc(OCc2ccnc(Cl)c2)nc2c1cnn2Cc1ccccc1.
What is the InChIKey of 1-benzyl-6-[(2-chloro-4-pyridinyl)methoxy]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is HQTFHEMGRXMLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN6O/c19-15-8-13(6-7-21-15)11-26-18-23-16(20)14-9-22-25(17(14)24-18)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H2,20,23,24).
What are the key properties of 1-benzyl-6-[(2-chloro-4-pyridinyl)methoxy]pyrazolo[3,4-d]pyrimidin-4-amine?
1-benzyl-6-[(2-chloro-4-pyridinyl)methoxy]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 366.81 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-[(2-chloro-4-pyridinyl)methoxy]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 146187740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).