[5-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone

C24H24N6O — CID 58235248

IUPAC[5-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1nccc(-c2ccc(C(=O)N3CCN(C)CC3)nc2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C24H24N6O/c1-17-20(6-3-18-4-8-23(25)28-15-18)21(9-10-26-17)19-5-7-22(27-16-19)24(31)30-13-11-29(2)12-14-30/h4-5,7-10,15-16H,11-14H2,1-2H3,(H2,25,28)
InChIKeyVLGKJEUYDYAFIU-UHFFFAOYSA-N
MW412.50 g/mol
LogP2.22
Rot. Bonds2

About [5-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone

[5-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 58235248) has the molecular formula C24H24N6O and a molecular weight of 412.50 g/mol. Its IUPAC name is [5-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[5-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID58235248
Molecular FormulaC24H24N6O
Molecular Weight412.50 g/mol
Exact Mass412.20
IUPAC Name[5-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1nccc(-c2ccc(C(=O)N3CCN(C)CC3)nc2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C24H24N6O/c1-17-20(6-3-18-4-8-23(25)28-15-18)21(9-10-26-17)19-5-7-22(27-16-19)24(31)30-13-11-29(2)12-14-30/h4-5,7-10,15-16H,11-14H2,1-2H3,(H2,25,28)
InChIKeyVLGKJEUYDYAFIU-UHFFFAOYSA-N
XLogP2.22
TPSA88.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [5-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone 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 [5-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [5-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone (CID 58235248) is [5-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [5-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone is Cc1nccc(-c2ccc(C(=O)N3CCN(C)CC3)nc2)c1C#Cc1ccc(N)nc1.
What is the InChIKey of [5-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is VLGKJEUYDYAFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O/c1-17-20(6-3-18-4-8-23(25)28-15-18)21(9-10-26-17)19-5-7-22(27-16-19)24(31)30-13-11-29(2)12-14-30/h4-5,7-10,15-16H,11-14H2,1-2H3,(H2,25,28).
What are the key properties of [5-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone?
[5-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 412.50 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 58235248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).