2-[6-(1-ethylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone

C26H28N6O — CID 157291499

IUPAC2-[6-(1-ethylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone
SMILESCCn1cc(-c2ccc3cnc(CC(=O)c4ccnc(N5CCN(C)CC5)c4)cc3c2)cn1
InChIInChI=1S/C26H28N6O/c1-3-32-18-23(17-29-32)19-4-5-21-16-28-24(13-22(21)12-19)15-25(33)20-6-7-27-26(14-20)31-10-8-30(2)9-11-31/h4-7,12-14,16-18H,3,8-11,15H2,1-2H3
InChIKeyNMPUWSBGOPHVLG-UHFFFAOYSA-N
MW440.55 g/mol
LogP3.69
Rot. Bonds6

About 2-[6-(1-ethylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone

2-[6-(1-ethylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone (PubChem CID 157291499) has the molecular formula C26H28N6O and a molecular weight of 440.55 g/mol. Its IUPAC name is 2-[6-(1-ethylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone.

Molecular Properties

Compound Name2-[6-(1-ethylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone
PubChem CID157291499
Molecular FormulaC26H28N6O
Molecular Weight440.55 g/mol
Exact Mass440.23
IUPAC Name2-[6-(1-ethylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone
SMILESCCn1cc(-c2ccc3cnc(CC(=O)c4ccnc(N5CCN(C)CC5)c4)cc3c2)cn1
InChIInChI=1S/C26H28N6O/c1-3-32-18-23(17-29-32)19-4-5-21-16-28-24(13-22(21)12-19)15-25(33)20-6-7-27-26(14-20)31-10-8-30(2)9-11-31/h4-7,12-14,16-18H,3,8-11,15H2,1-2H3
InChIKeyNMPUWSBGOPHVLG-UHFFFAOYSA-N
XLogP3.69
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone
CID 147499444
2-[6-(5-amino-1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone
CID 147259200
2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone
CID 149080045
1-[2-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrrol-3-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrrol-3-yl)isoquinolin-3-yl]ethanone
CID 160680049
1-[2-(4-methyl-1,4-diazepan-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)-2,7-naphthyridin-3-yl]ethanone
CID 160774844
1-[2-(3-aminoazetidin-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
CID 153026027
1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1,2,4-triazol-1-yl)isoquinolin-3-yl]ethanone
CID 152940148
2-[6-(1-methylpyrazol-4-yl)-2,7-naphthyridin-3-yl]-1-[2-[4-(trideuteriomethyl)piperazin-1-yl]-4-pyridinyl]ethanone
CID 149384314
1-[2-(4-methyl-1,4-diazepan-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]ethanone
CID 161061645
2-[6-[5-(dimethylamino)-3-pyridinyl]-2,7-naphthyridin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone
CID 159696630
2-[6-[6-(dimethylamino)pyrazin-2-yl]-2,7-naphthyridin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone
CID 158985268
2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-(2-morpholin-4-yl-4-pyridinyl)ethanone
CID 153226798

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1-ethylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone?
The IUPAC name of 2-[6-(1-ethylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone (CID 157291499) is 2-[6-(1-ethylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone.
What is the SMILES notation for 2-[6-(1-ethylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone?
The canonical SMILES for 2-[6-(1-ethylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone is CCn1cc(-c2ccc3cnc(CC(=O)c4ccnc(N5CCN(C)CC5)c4)cc3c2)cn1.
What is the InChIKey of 2-[6-(1-ethylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone?
The InChIKey is NMPUWSBGOPHVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O/c1-3-32-18-23(17-29-32)19-4-5-21-16-28-24(13-22(21)12-19)15-25(33)20-6-7-27-26(14-20)31-10-8-30(2)9-11-31/h4-7,12-14,16-18H,3,8-11,15H2,1-2H3.
What are the key properties of 2-[6-(1-ethylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone?
2-[6-(1-ethylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone has a molecular weight of 440.55 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1-ethylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone is sourced from PubChem (CID 157291499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).