2-[[2-[4-(2-methylphenyl)piperazin-1-yl]-3-pyridinyl]methylamino]pyridine-3-carboxylic acid

C23H25N5O2 — CID 56741857

IUPAC2-[[2-[4-(2-methylphenyl)piperazin-1-yl]-3-pyridinyl]methylamino]pyridine-3-carboxylic acid
SMILESCc1ccccc1N1CCN(c2ncccc2CNc2ncccc2C(=O)O)CC1
InChIInChI=1S/C23H25N5O2/c1-17-6-2-3-9-20(17)27-12-14-28(15-13-27)22-18(7-4-11-25-22)16-26-21-19(23(29)30)8-5-10-24-21/h2-11H,12-16H2,1H3,(H,24,26)(H,29,30)
InChIKeyIRLHQDSZYFOAQJ-UHFFFAOYSA-N
MW403.49 g/mol
LogP3.42
Rot. Bonds6

About 2-[[2-[4-(2-methylphenyl)piperazin-1-yl]-3-pyridinyl]methylamino]pyridine-3-carboxylic acid

2-[[2-[4-(2-methylphenyl)piperazin-1-yl]-3-pyridinyl]methylamino]pyridine-3-carboxylic acid (PubChem CID 56741857) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is 2-[[2-[4-(2-methylphenyl)piperazin-1-yl]-3-pyridinyl]methylamino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[2-[4-(2-methylphenyl)piperazin-1-yl]-3-pyridinyl]methylamino]pyridine-3-carboxylic acid
PubChem CID56741857
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC Name2-[[2-[4-(2-methylphenyl)piperazin-1-yl]-3-pyridinyl]methylamino]pyridine-3-carboxylic acid
SMILESCc1ccccc1N1CCN(c2ncccc2CNc2ncccc2C(=O)O)CC1
InChIInChI=1S/C23H25N5O2/c1-17-6-2-3-9-20(17)27-12-14-28(15-13-27)22-18(7-4-11-25-22)16-26-21-19(23(29)30)8-5-10-24-21/h2-11H,12-16H2,1H3,(H,24,26)(H,29,30)
InChIKeyIRLHQDSZYFOAQJ-UHFFFAOYSA-N
XLogP3.42
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[4-(2-methylphenyl)piperazin-1-yl]-3-pyridinyl]methylamino]pyridine-3-carboxylic acid 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 2-[[2-[4-(2-methylphenyl)piperazin-1-yl]-3-pyridinyl]methylamino]pyridine-3-carboxylic acid?
The IUPAC name of 2-[[2-[4-(2-methylphenyl)piperazin-1-yl]-3-pyridinyl]methylamino]pyridine-3-carboxylic acid (CID 56741857) is 2-[[2-[4-(2-methylphenyl)piperazin-1-yl]-3-pyridinyl]methylamino]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[2-[4-(2-methylphenyl)piperazin-1-yl]-3-pyridinyl]methylamino]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[2-[4-(2-methylphenyl)piperazin-1-yl]-3-pyridinyl]methylamino]pyridine-3-carboxylic acid is Cc1ccccc1N1CCN(c2ncccc2CNc2ncccc2C(=O)O)CC1.
What is the InChIKey of 2-[[2-[4-(2-methylphenyl)piperazin-1-yl]-3-pyridinyl]methylamino]pyridine-3-carboxylic acid?
The InChIKey is IRLHQDSZYFOAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2/c1-17-6-2-3-9-20(17)27-12-14-28(15-13-27)22-18(7-4-11-25-22)16-26-21-19(23(29)30)8-5-10-24-21/h2-11H,12-16H2,1H3,(H,24,26)(H,29,30).
What are the key properties of 2-[[2-[4-(2-methylphenyl)piperazin-1-yl]-3-pyridinyl]methylamino]pyridine-3-carboxylic acid?
2-[[2-[4-(2-methylphenyl)piperazin-1-yl]-3-pyridinyl]methylamino]pyridine-3-carboxylic acid has a molecular weight of 403.49 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(2-methylphenyl)piperazin-1-yl]-3-pyridinyl]methylamino]pyridine-3-carboxylic acid is sourced from PubChem (CID 56741857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).