2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone

C26H28N6O2 — CID 147487681

IUPAC2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone
SMILESCN1CCN(c2cc(C(=O)Cc3cc4cc(-c5cnn(C)c5CO)ccc4cn3)ccn2)CC1
InChIInChI=1S/C26H28N6O2/c1-30-7-9-32(10-8-30)26-13-19(5-6-27-26)25(34)14-22-12-21-11-18(3-4-20(21)15-28-22)23-16-29-31(2)24(23)17-33/h3-6,11-13,15-16,33H,7-10,14,17H2,1-2H3
InChIKeyFEXBGOMLFNYXDM-UHFFFAOYSA-N
MW456.55 g/mol
LogP2.70
Rot. Bonds6

About 2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone

2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone (PubChem CID 147487681) has the molecular formula C26H28N6O2 and a molecular weight of 456.55 g/mol. Its IUPAC name is 2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone.

Molecular Properties

Compound Name2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone
PubChem CID147487681
Molecular FormulaC26H28N6O2
Molecular Weight456.55 g/mol
Exact Mass456.23
IUPAC Name2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone
SMILESCN1CCN(c2cc(C(=O)Cc3cc4cc(-c5cnn(C)c5CO)ccc4cn3)ccn2)CC1
InChIInChI=1S/C26H28N6O2/c1-30-7-9-32(10-8-30)26-13-19(5-6-27-26)25(34)14-22-12-21-11-18(3-4-20(21)15-28-22)23-16-29-31(2)24(23)17-33/h3-6,11-13,15-16,33H,7-10,14,17H2,1-2H3
InChIKeyFEXBGOMLFNYXDM-UHFFFAOYSA-N
XLogP2.70
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(E)-2-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl)ethenyl]quinoline-5-carboxylic acid
CID 121596878
N-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-2-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)pyridine-4-carboxamide
CID 132057407
6-Isoquinolin-4-yl-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71601058
4-[4-[isoquinolin-1-yl-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylic acid
CID 86279103
US11186582, Example 296
CID 118471091
US11186582, Example 297
CID 118471321
3-methyl-2-{2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl}butan-2-ol
CID 118890843
US10023570, Example 316
CID 126740048
US10851108, Example 41-I
CID 132020583
N-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]oxane-4-carboxamide
CID 132055682
N-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-methylpiperidine-4-carboxamide
CID 132056524
N-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide
CID 132057109

Frequently Asked Questions

What is the IUPAC name of 2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone?
The IUPAC name of 2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone (CID 147487681) is 2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone.
What is the SMILES notation for 2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone?
The canonical SMILES for 2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone is CN1CCN(c2cc(C(=O)Cc3cc4cc(-c5cnn(C)c5CO)ccc4cn3)ccn2)CC1.
What is the InChIKey of 2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone?
The InChIKey is FEXBGOMLFNYXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O2/c1-30-7-9-32(10-8-30)26-13-19(5-6-27-26)25(34)14-22-12-21-11-18(3-4-20(21)15-28-22)23-16-29-31(2)24(23)17-33/h3-6,11-13,15-16,33H,7-10,14,17H2,1-2H3.
What are the key properties of 2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone?
2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone has a molecular weight of 456.55 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone is sourced from PubChem (CID 147487681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).