2-[6-(2,3-dimethylimidazol-4-yl)-7-fluoroisoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone

C26H27FN6O — CID 148568015

IUPAC2-[6-(2,3-dimethylimidazol-4-yl)-7-fluoroisoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone
SMILESCc1ncc(-c2cc3cc(CC(=O)c4ccnc(N5CCN(C)CC5)c4)ncc3cc2F)n1C
InChIInChI=1S/C26H27FN6O/c1-17-29-16-24(32(17)3)22-11-19-10-21(30-15-20(19)12-23(22)27)14-25(34)18-4-5-28-26(13-18)33-8-6-31(2)7-9-33/h4-5,10-13,15-16H,6-9,14H2,1-3H3
InChIKeyMWHXUBWVYDKMAF-UHFFFAOYSA-N
MW458.54 g/mol
LogP3.66
Rot. Bonds5

About 2-[6-(2,3-dimethylimidazol-4-yl)-7-fluoroisoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone

2-[6-(2,3-dimethylimidazol-4-yl)-7-fluoroisoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone (PubChem CID 148568015) has the molecular formula C26H27FN6O and a molecular weight of 458.54 g/mol. Its IUPAC name is 2-[6-(2,3-dimethylimidazol-4-yl)-7-fluoroisoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone.

Molecular Properties

Compound Name2-[6-(2,3-dimethylimidazol-4-yl)-7-fluoroisoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone
PubChem CID148568015
Molecular FormulaC26H27FN6O
Molecular Weight458.54 g/mol
Exact Mass458.22
IUPAC Name2-[6-(2,3-dimethylimidazol-4-yl)-7-fluoroisoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone
SMILESCc1ncc(-c2cc3cc(CC(=O)c4ccnc(N5CCN(C)CC5)c4)ncc3cc2F)n1C
InChIInChI=1S/C26H27FN6O/c1-17-29-16-24(32(17)3)22-11-19-10-21(30-15-20(19)12-23(22)27)14-25(34)18-4-5-28-26(13-18)33-8-6-31(2)7-9-33/h4-5,10-13,15-16H,6-9,14H2,1-3H3
InChIKeyMWHXUBWVYDKMAF-UHFFFAOYSA-N
XLogP3.66
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,3-dimethylimidazol-4-yl)-7-fluoroisoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone?
The IUPAC name of 2-[6-(2,3-dimethylimidazol-4-yl)-7-fluoroisoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone (CID 148568015) is 2-[6-(2,3-dimethylimidazol-4-yl)-7-fluoroisoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone.
What is the SMILES notation for 2-[6-(2,3-dimethylimidazol-4-yl)-7-fluoroisoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone?
The canonical SMILES for 2-[6-(2,3-dimethylimidazol-4-yl)-7-fluoroisoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone is Cc1ncc(-c2cc3cc(CC(=O)c4ccnc(N5CCN(C)CC5)c4)ncc3cc2F)n1C.
What is the InChIKey of 2-[6-(2,3-dimethylimidazol-4-yl)-7-fluoroisoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone?
The InChIKey is MWHXUBWVYDKMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O/c1-17-29-16-24(32(17)3)22-11-19-10-21(30-15-20(19)12-23(22)27)14-25(34)18-4-5-28-26(13-18)33-8-6-31(2)7-9-33/h4-5,10-13,15-16H,6-9,14H2,1-3H3.
What are the key properties of 2-[6-(2,3-dimethylimidazol-4-yl)-7-fluoroisoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone?
2-[6-(2,3-dimethylimidazol-4-yl)-7-fluoroisoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone has a molecular weight of 458.54 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2,3-dimethylimidazol-4-yl)-7-fluoroisoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone is sourced from PubChem (CID 148568015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).