2-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[3-[2-(3H-imidazo[4,5-c]pyridin-7-yl)ethynyl]phenyl]ethanone

C28H26ClN5O — CID 159405345

IUPAC2-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[3-[2-(3H-imidazo[4,5-c]pyridin-7-yl)ethynyl]phenyl]ethanone
SMILESCN1CCN(Cc2ccc(CC(=O)c3cccc(C#Cc4cncc5[nH]cnc45)c3)cc2Cl)CC1
InChIInChI=1S/C28H26ClN5O/c1-33-9-11-34(12-10-33)18-24-8-6-21(14-25(24)29)15-27(35)22-4-2-3-20(13-22)5-7-23-16-30-17-26-28(23)32-19-31-26/h2-4,6,8,13-14,16-17,19H,9-12,15,18H2,1H3,(H,31,32)
InChIKeyXUGAVIXVULSAOH-UHFFFAOYSA-N
MW484.00 g/mol
LogP4.18
Rot. Bonds5

About 2-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[3-[2-(3H-imidazo[4,5-c]pyridin-7-yl)ethynyl]phenyl]ethanone

2-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[3-[2-(3H-imidazo[4,5-c]pyridin-7-yl)ethynyl]phenyl]ethanone (PubChem CID 159405345) has the molecular formula C28H26ClN5O and a molecular weight of 484.00 g/mol. Its IUPAC name is 2-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[3-[2-(3H-imidazo[4,5-c]pyridin-7-yl)ethynyl]phenyl]ethanone.

Molecular Properties

Compound Name2-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[3-[2-(3H-imidazo[4,5-c]pyridin-7-yl)ethynyl]phenyl]ethanone
PubChem CID159405345
Molecular FormulaC28H26ClN5O
Molecular Weight484.00 g/mol
Exact Mass483.18
IUPAC Name2-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[3-[2-(3H-imidazo[4,5-c]pyridin-7-yl)ethynyl]phenyl]ethanone
SMILESCN1CCN(Cc2ccc(CC(=O)c3cccc(C#Cc4cncc5[nH]cnc45)c3)cc2Cl)CC1
InChIInChI=1S/C28H26ClN5O/c1-33-9-11-34(12-10-33)18-24-8-6-21(14-25(24)29)15-27(35)22-4-2-3-20(13-22)5-7-23-16-30-17-26-28(23)32-19-31-26/h2-4,6,8,13-14,16-17,19H,9-12,15,18H2,1H3,(H,31,32)
InChIKeyXUGAVIXVULSAOH-UHFFFAOYSA-N
XLogP4.18
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.00
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[2-(5,6-dimethylpyridazin-4-yl)ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone
CID 159605402
2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[3-[2-(2-methyl-1,3-thiazol-5-yl)ethynyl]phenyl]ethanone
CID 162283221
ethane;1-[3-[2-(1H-imidazol-5-yl)ethynyl]phenyl]-2-(3-imidazol-1-ylphenyl)ethanone;2-(3-imidazol-1-ylphenyl)-1-[3-[2-(1H-pyrazol-4-yl)ethynyl]phenyl]ethanone;2-(3-imidazol-1-ylphenyl)-1-[3-[2-(1,3-thiazol-5-yl)ethynyl]phenyl]ethanone;2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[3-[2-(1H-pyrazol-4-yl)ethynyl]phenyl]ethanone
CID 162283072
N-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-imidazo[1,2-a]pyridin-3-ylethynyl)pyridine-3-carboxamide
CID 72546156
2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-(3-ethynylphenyl)ethanone
CID 157295677
2-[4-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]isoquinolin-1-yl]guanidine
CID 159047194
1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)phenyl]-2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
CID 162135707
1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[3-(2-pyridin-3-ylethynyl)phenyl]urea
CID 123169078
2-(3-imidazol-1-ylphenyl)-1-[3-[2-(4-methylpyrimidin-5-yl)ethynyl]phenyl]ethanone
CID 158569619
1-[3-[2-(6-amino-3-pyridinyl)ethynyl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 123340829
3-[2-(3H-imidazo[4,5-c]pyridin-7-yl)ethyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 68916504
3-[2-(2-amino-3-pyridinyl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 146386705

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[3-[2-(3H-imidazo[4,5-c]pyridin-7-yl)ethynyl]phenyl]ethanone?
The IUPAC name of 2-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[3-[2-(3H-imidazo[4,5-c]pyridin-7-yl)ethynyl]phenyl]ethanone (CID 159405345) is 2-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[3-[2-(3H-imidazo[4,5-c]pyridin-7-yl)ethynyl]phenyl]ethanone.
What is the SMILES notation for 2-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[3-[2-(3H-imidazo[4,5-c]pyridin-7-yl)ethynyl]phenyl]ethanone?
The canonical SMILES for 2-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[3-[2-(3H-imidazo[4,5-c]pyridin-7-yl)ethynyl]phenyl]ethanone is CN1CCN(Cc2ccc(CC(=O)c3cccc(C#Cc4cncc5[nH]cnc45)c3)cc2Cl)CC1.
What is the InChIKey of 2-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[3-[2-(3H-imidazo[4,5-c]pyridin-7-yl)ethynyl]phenyl]ethanone?
The InChIKey is XUGAVIXVULSAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN5O/c1-33-9-11-34(12-10-33)18-24-8-6-21(14-25(24)29)15-27(35)22-4-2-3-20(13-22)5-7-23-16-30-17-26-28(23)32-19-31-26/h2-4,6,8,13-14,16-17,19H,9-12,15,18H2,1H3,(H,31,32).
What are the key properties of 2-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[3-[2-(3H-imidazo[4,5-c]pyridin-7-yl)ethynyl]phenyl]ethanone?
2-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[3-[2-(3H-imidazo[4,5-c]pyridin-7-yl)ethynyl]phenyl]ethanone has a molecular weight of 484.00 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[3-[2-(3H-imidazo[4,5-c]pyridin-7-yl)ethynyl]phenyl]ethanone is sourced from PubChem (CID 159405345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).