2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]-1-[3-[2-[8-[(3-fluoro-2-pyridinyl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylphenyl]ethanone

C37H37FN6O — CID 159663172

IUPAC2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]-1-[3-[2-[8-[(3-fluoro-2-pyridinyl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylphenyl]ethanone
SMILESCCN1CCN(Cc2ccc(CC(=O)c3ccc(C)c(C#Cc4cnc5c(Nc6ncccc6F)cccn45)c3)cc2C)CC1
InChIInChI=1S/C37H37FN6O/c1-4-42-17-19-43(20-18-42)25-31-12-10-28(21-27(31)3)22-35(45)30-11-9-26(2)29(23-30)13-14-32-24-40-37-34(8-6-16-44(32)37)41-36-33(38)7-5-15-39-36/h5-12,15-16,21,23-24H,4,17-20,22,25H2,1-3H3,(H,39,41)
InChIKeyMTBNPQFSXAMTHK-UHFFFAOYSA-N
MW600.74 g/mol
LogP6.19
Rot. Bonds8

About 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]-1-[3-[2-[8-[(3-fluoro-2-pyridinyl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylphenyl]ethanone

2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]-1-[3-[2-[8-[(3-fluoro-2-pyridinyl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylphenyl]ethanone (PubChem CID 159663172) has the molecular formula C37H37FN6O and a molecular weight of 600.74 g/mol. Its IUPAC name is 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]-1-[3-[2-[8-[(3-fluoro-2-pyridinyl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylphenyl]ethanone.

Molecular Properties

Compound Name2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]-1-[3-[2-[8-[(3-fluoro-2-pyridinyl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylphenyl]ethanone
PubChem CID159663172
Molecular FormulaC37H37FN6O
Molecular Weight600.74 g/mol
Exact Mass600.30
IUPAC Name2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]-1-[3-[2-[8-[(3-fluoro-2-pyridinyl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylphenyl]ethanone
SMILESCCN1CCN(Cc2ccc(CC(=O)c3ccc(C)c(C#Cc4cnc5c(Nc6ncccc6F)cccn45)c3)cc2C)CC1
InChIInChI=1S/C37H37FN6O/c1-4-42-17-19-43(20-18-42)25-31-12-10-28(21-27(31)3)22-35(45)30-11-9-26(2)29(23-30)13-14-32-24-40-37-34(8-6-16-44(32)37)41-36-33(38)7-5-15-39-36/h5-12,15-16,21,23-24H,4,17-20,22,25H2,1-3H3,(H,39,41)
InChIKeyMTBNPQFSXAMTHK-UHFFFAOYSA-N
XLogP6.19
TPSA65.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.74
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]-1-[3-[2-[8-[(3-fluoro-2-pyridinyl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylphenyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]-1-[3-[2-[8-[(3-fluoro-2-pyridinyl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylphenyl]ethanone?
The IUPAC name of 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]-1-[3-[2-[8-[(3-fluoro-2-pyridinyl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylphenyl]ethanone (CID 159663172) is 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]-1-[3-[2-[8-[(3-fluoro-2-pyridinyl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylphenyl]ethanone.
What is the SMILES notation for 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]-1-[3-[2-[8-[(3-fluoro-2-pyridinyl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylphenyl]ethanone?
The canonical SMILES for 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]-1-[3-[2-[8-[(3-fluoro-2-pyridinyl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylphenyl]ethanone is CCN1CCN(Cc2ccc(CC(=O)c3ccc(C)c(C#Cc4cnc5c(Nc6ncccc6F)cccn45)c3)cc2C)CC1.
What is the InChIKey of 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]-1-[3-[2-[8-[(3-fluoro-2-pyridinyl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylphenyl]ethanone?
The InChIKey is MTBNPQFSXAMTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37FN6O/c1-4-42-17-19-43(20-18-42)25-31-12-10-28(21-27(31)3)22-35(45)30-11-9-26(2)29(23-30)13-14-32-24-40-37-34(8-6-16-44(32)37)41-36-33(38)7-5-15-39-36/h5-12,15-16,21,23-24H,4,17-20,22,25H2,1-3H3,(H,39,41).
What are the key properties of 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]-1-[3-[2-[8-[(3-fluoro-2-pyridinyl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylphenyl]ethanone?
2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]-1-[3-[2-[8-[(3-fluoro-2-pyridinyl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylphenyl]ethanone has a molecular weight of 600.74 g/mol, XLogP of 6.19, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]-1-[3-[2-[8-[(3-fluoro-2-pyridinyl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylphenyl]ethanone is sourced from PubChem (CID 159663172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).