6-[4-[4-[(4-bromophenyl)methyl]phthalazin-1-yl]piperazin-1-yl]pyridine-3-carbonitrile

C25H21BrN6 — CID 25065897

IUPAC6-[4-[4-[(4-bromophenyl)methyl]phthalazin-1-yl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(c3nnc(Cc4ccc(Br)cc4)c4ccccc34)CC2)nc1
InChIInChI=1S/C25H21BrN6/c26-20-8-5-18(6-9-20)15-23-21-3-1-2-4-22(21)25(30-29-23)32-13-11-31(12-14-32)24-10-7-19(16-27)17-28-24/h1-10,17H,11-15H2
InChIKeyMIQTYOIOSUYCAN-UHFFFAOYSA-N
MW485.39 g/mol
LogP4.58
Rot. Bonds4

About 6-[4-[4-[(4-bromophenyl)methyl]phthalazin-1-yl]piperazin-1-yl]pyridine-3-carbonitrile

6-[4-[4-[(4-bromophenyl)methyl]phthalazin-1-yl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 25065897) has the molecular formula C25H21BrN6 and a molecular weight of 485.39 g/mol. Its IUPAC name is 6-[4-[4-[(4-bromophenyl)methyl]phthalazin-1-yl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[4-[(4-bromophenyl)methyl]phthalazin-1-yl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID25065897
Molecular FormulaC25H21BrN6
Molecular Weight485.39 g/mol
Exact Mass484.10
IUPAC Name6-[4-[4-[(4-bromophenyl)methyl]phthalazin-1-yl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(c3nnc(Cc4ccc(Br)cc4)c4ccccc34)CC2)nc1
InChIInChI=1S/C25H21BrN6/c26-20-8-5-18(6-9-20)15-23-21-3-1-2-4-22(21)25(30-29-23)32-13-11-31(12-14-32)24-10-7-19(16-27)17-28-24/h1-10,17H,11-15H2
InChIKeyMIQTYOIOSUYCAN-UHFFFAOYSA-N
XLogP4.58
TPSA68.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.39
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-[4-[4-[(4-bromophenyl)methyl]phthalazin-1-yl]piperazin-1-yl]pyridine-3-carbonitrile 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 6-[4-[4-[(4-bromophenyl)methyl]phthalazin-1-yl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[4-[(4-bromophenyl)methyl]phthalazin-1-yl]piperazin-1-yl]pyridine-3-carbonitrile (CID 25065897) is 6-[4-[4-[(4-bromophenyl)methyl]phthalazin-1-yl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[4-[(4-bromophenyl)methyl]phthalazin-1-yl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[4-[(4-bromophenyl)methyl]phthalazin-1-yl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCN(c3nnc(Cc4ccc(Br)cc4)c4ccccc34)CC2)nc1.
What is the InChIKey of 6-[4-[4-[(4-bromophenyl)methyl]phthalazin-1-yl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is MIQTYOIOSUYCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrN6/c26-20-8-5-18(6-9-20)15-23-21-3-1-2-4-22(21)25(30-29-23)32-13-11-31(12-14-32)24-10-7-19(16-27)17-28-24/h1-10,17H,11-15H2.
What are the key properties of 6-[4-[4-[(4-bromophenyl)methyl]phthalazin-1-yl]piperazin-1-yl]pyridine-3-carbonitrile?
6-[4-[4-[(4-bromophenyl)methyl]phthalazin-1-yl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 485.39 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-[(4-bromophenyl)methyl]phthalazin-1-yl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 25065897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).