4-(azetidin-1-yl)-3-[5-[4-(bromomethyl)phenyl]-1-methylpyrazol-4-yl]-1-methylpyrazolo[5,4-d]pyrimidine

C20H20BrN7 — CID 90654188

IUPAC4-(azetidin-1-yl)-3-[5-[4-(bromomethyl)phenyl]-1-methylpyrazol-4-yl]-1-methylpyrazolo[5,4-d]pyrimidine
SMILESCn1ncc(-c2nn(C)c3ncnc(N4CCC4)c23)c1-c1ccc(CBr)cc1
InChIInChI=1S/C20H20BrN7/c1-26-18(14-6-4-13(10-21)5-7-14)15(11-24-26)17-16-19(27(2)25-17)22-12-23-20(16)28-8-3-9-28/h4-7,11-12H,3,8-10H2,1-2H3
InChIKeyPSJQJUANSGSYBQ-UHFFFAOYSA-N
MW438.33 g/mol
LogP3.54
Rot. Bonds4

About 4-(azetidin-1-yl)-3-[5-[4-(bromomethyl)phenyl]-1-methylpyrazol-4-yl]-1-methylpyrazolo[5,4-d]pyrimidine

4-(azetidin-1-yl)-3-[5-[4-(bromomethyl)phenyl]-1-methylpyrazol-4-yl]-1-methylpyrazolo[5,4-d]pyrimidine (PubChem CID 90654188) has the molecular formula C20H20BrN7 and a molecular weight of 438.33 g/mol. Its IUPAC name is 4-(azetidin-1-yl)-3-[5-[4-(bromomethyl)phenyl]-1-methylpyrazol-4-yl]-1-methylpyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name4-(azetidin-1-yl)-3-[5-[4-(bromomethyl)phenyl]-1-methylpyrazol-4-yl]-1-methylpyrazolo[5,4-d]pyrimidine
PubChem CID90654188
Molecular FormulaC20H20BrN7
Molecular Weight438.33 g/mol
Exact Mass437.10
IUPAC Name4-(azetidin-1-yl)-3-[5-[4-(bromomethyl)phenyl]-1-methylpyrazol-4-yl]-1-methylpyrazolo[5,4-d]pyrimidine
SMILESCn1ncc(-c2nn(C)c3ncnc(N4CCC4)c23)c1-c1ccc(CBr)cc1
InChIInChI=1S/C20H20BrN7/c1-26-18(14-6-4-13(10-21)5-7-14)15(11-24-26)17-16-19(27(2)25-17)22-12-23-20(16)28-8-3-9-28/h4-7,11-12H,3,8-10H2,1-2H3
InChIKeyPSJQJUANSGSYBQ-UHFFFAOYSA-N
XLogP3.54
TPSA64.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.33
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-(azetidin-1-yl)-3-[5-[4-(bromomethyl)phenyl]-1-methylpyrazol-4-yl]-1-methylpyrazolo[5,4-d]pyrimidine 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 4-(azetidin-1-yl)-3-[5-[4-(bromomethyl)phenyl]-1-methylpyrazol-4-yl]-1-methylpyrazolo[5,4-d]pyrimidine?
The IUPAC name of 4-(azetidin-1-yl)-3-[5-[4-(bromomethyl)phenyl]-1-methylpyrazol-4-yl]-1-methylpyrazolo[5,4-d]pyrimidine (CID 90654188) is 4-(azetidin-1-yl)-3-[5-[4-(bromomethyl)phenyl]-1-methylpyrazol-4-yl]-1-methylpyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 4-(azetidin-1-yl)-3-[5-[4-(bromomethyl)phenyl]-1-methylpyrazol-4-yl]-1-methylpyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 4-(azetidin-1-yl)-3-[5-[4-(bromomethyl)phenyl]-1-methylpyrazol-4-yl]-1-methylpyrazolo[5,4-d]pyrimidine is Cn1ncc(-c2nn(C)c3ncnc(N4CCC4)c23)c1-c1ccc(CBr)cc1.
What is the InChIKey of 4-(azetidin-1-yl)-3-[5-[4-(bromomethyl)phenyl]-1-methylpyrazol-4-yl]-1-methylpyrazolo[5,4-d]pyrimidine?
The InChIKey is PSJQJUANSGSYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN7/c1-26-18(14-6-4-13(10-21)5-7-14)15(11-24-26)17-16-19(27(2)25-17)22-12-23-20(16)28-8-3-9-28/h4-7,11-12H,3,8-10H2,1-2H3.
What are the key properties of 4-(azetidin-1-yl)-3-[5-[4-(bromomethyl)phenyl]-1-methylpyrazol-4-yl]-1-methylpyrazolo[5,4-d]pyrimidine?
4-(azetidin-1-yl)-3-[5-[4-(bromomethyl)phenyl]-1-methylpyrazol-4-yl]-1-methylpyrazolo[5,4-d]pyrimidine has a molecular weight of 438.33 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azetidin-1-yl)-3-[5-[4-(bromomethyl)phenyl]-1-methylpyrazol-4-yl]-1-methylpyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 90654188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).