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

C36H35FN6O — CID 158099872

IUPAC1-[3-[2-[8-[(3-fluoro-2-pyridinyl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylphenyl]-2-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone
SMILESCc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C)c2)cc1C#Cc1cnc2c(Nc3ncccc3F)cccn12
InChIInChI=1S/C36H35FN6O/c1-25-8-10-29(34(44)21-27-9-11-30(26(2)20-27)24-42-18-16-41(3)17-19-42)22-28(25)12-13-31-23-39-36-33(7-5-15-43(31)36)40-35-32(37)6-4-14-38-35/h4-11,14-15,20,22-23H,16-19,21,24H2,1-3H3,(H,38,40)
InChIKeyFPCUMOOJJWORDG-UHFFFAOYSA-N
MW586.72 g/mol
LogP5.80
Rot. Bonds7

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

1-[3-[2-[8-[(3-fluoro-2-pyridinyl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylphenyl]-2-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone (PubChem CID 158099872) has the molecular formula C36H35FN6O and a molecular weight of 586.72 g/mol. Its IUPAC name is 1-[3-[2-[8-[(3-fluoro-2-pyridinyl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylphenyl]-2-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[2-[8-[(3-fluoro-2-pyridinyl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylphenyl]-2-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone
PubChem CID158099872
Molecular FormulaC36H35FN6O
Molecular Weight586.72 g/mol
Exact Mass586.29
IUPAC Name1-[3-[2-[8-[(3-fluoro-2-pyridinyl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylphenyl]-2-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone
SMILESCc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C)c2)cc1C#Cc1cnc2c(Nc3ncccc3F)cccn12
InChIInChI=1S/C36H35FN6O/c1-25-8-10-29(34(44)21-27-9-11-30(26(2)20-27)24-42-18-16-41(3)17-19-42)22-28(25)12-13-31-23-39-36-33(7-5-15-43(31)36)40-35-32(37)6-4-14-38-35/h4-11,14-15,20,22-23H,16-19,21,24H2,1-3H3,(H,38,40)
InChIKeyFPCUMOOJJWORDG-UHFFFAOYSA-N
XLogP5.80
TPSA65.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.72
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[8-[(3-fluoro-2-pyridinyl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylphenyl]-2-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone?
The IUPAC name of 1-[3-[2-[8-[(3-fluoro-2-pyridinyl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylphenyl]-2-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone (CID 158099872) is 1-[3-[2-[8-[(3-fluoro-2-pyridinyl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylphenyl]-2-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[2-[8-[(3-fluoro-2-pyridinyl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylphenyl]-2-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone?
The canonical SMILES for 1-[3-[2-[8-[(3-fluoro-2-pyridinyl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylphenyl]-2-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone is Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C)c2)cc1C#Cc1cnc2c(Nc3ncccc3F)cccn12.
What is the InChIKey of 1-[3-[2-[8-[(3-fluoro-2-pyridinyl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylphenyl]-2-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone?
The InChIKey is FPCUMOOJJWORDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35FN6O/c1-25-8-10-29(34(44)21-27-9-11-30(26(2)20-27)24-42-18-16-41(3)17-19-42)22-28(25)12-13-31-23-39-36-33(7-5-15-43(31)36)40-35-32(37)6-4-14-38-35/h4-11,14-15,20,22-23H,16-19,21,24H2,1-3H3,(H,38,40).
What are the key properties of 1-[3-[2-[8-[(3-fluoro-2-pyridinyl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylphenyl]-2-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone?
1-[3-[2-[8-[(3-fluoro-2-pyridinyl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylphenyl]-2-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone has a molecular weight of 586.72 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[8-[(3-fluoro-2-pyridinyl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylphenyl]-2-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone is sourced from PubChem (CID 158099872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).