4-(2-chloro-7H-purin-6-yl)-1,2,3,5-tetrahydro-1,4-benzodiazepine

C14H13ClN6 — CID 146153091

IUPAC4-(2-chloro-7H-purin-6-yl)-1,2,3,5-tetrahydro-1,4-benzodiazepine
SMILESClc1nc(N2CCNc3ccccc3C2)c2[nH]cnc2n1
InChIInChI=1S/C14H13ClN6/c15-14-19-12-11(17-8-18-12)13(20-14)21-6-5-16-10-4-2-1-3-9(10)7-21/h1-4,8,16H,5-7H2,(H,17,18,19,20)
InChIKeyAZVHPURBCHZRMX-UHFFFAOYSA-N
MW300.75 g/mol
LogP2.44
Rot. Bonds1

About 4-(2-chloro-7H-purin-6-yl)-1,2,3,5-tetrahydro-1,4-benzodiazepine

4-(2-chloro-7H-purin-6-yl)-1,2,3,5-tetrahydro-1,4-benzodiazepine (PubChem CID 146153091) has the molecular formula C14H13ClN6 and a molecular weight of 300.75 g/mol. Its IUPAC name is 4-(2-chloro-7H-purin-6-yl)-1,2,3,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name4-(2-chloro-7H-purin-6-yl)-1,2,3,5-tetrahydro-1,4-benzodiazepine
PubChem CID146153091
Molecular FormulaC14H13ClN6
Molecular Weight300.75 g/mol
Exact Mass300.09
IUPAC Name4-(2-chloro-7H-purin-6-yl)-1,2,3,5-tetrahydro-1,4-benzodiazepine
SMILESClc1nc(N2CCNc3ccccc3C2)c2[nH]cnc2n1
InChIInChI=1S/C14H13ClN6/c15-14-19-12-11(17-8-18-12)13(20-14)21-6-5-16-10-4-2-1-3-9(10)7-21/h1-4,8,16H,5-7H2,(H,17,18,19,20)
InChIKeyAZVHPURBCHZRMX-UHFFFAOYSA-N
XLogP2.44
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-(2-chloro-7H-purin-6-yl)-1,2,3,5-tetrahydro-1,4-benzodiazepine 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-(2-chloro-7H-purin-6-yl)-1,2,3,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 4-(2-chloro-7H-purin-6-yl)-1,2,3,5-tetrahydro-1,4-benzodiazepine (CID 146153091) is 4-(2-chloro-7H-purin-6-yl)-1,2,3,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 4-(2-chloro-7H-purin-6-yl)-1,2,3,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 4-(2-chloro-7H-purin-6-yl)-1,2,3,5-tetrahydro-1,4-benzodiazepine is Clc1nc(N2CCNc3ccccc3C2)c2[nH]cnc2n1.
What is the InChIKey of 4-(2-chloro-7H-purin-6-yl)-1,2,3,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is AZVHPURBCHZRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN6/c15-14-19-12-11(17-8-18-12)13(20-14)21-6-5-16-10-4-2-1-3-9(10)7-21/h1-4,8,16H,5-7H2,(H,17,18,19,20).
What are the key properties of 4-(2-chloro-7H-purin-6-yl)-1,2,3,5-tetrahydro-1,4-benzodiazepine?
4-(2-chloro-7H-purin-6-yl)-1,2,3,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 300.75 g/mol, XLogP of 2.44, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-7H-purin-6-yl)-1,2,3,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 146153091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).