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

C26H28N6O2 — CID 148771203

IUPAC2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-(piperidin-4-ylamino)-4-pyridinyl]ethanone
SMILESCn1ncc(-c2ccc3cnc(CC(=O)c4ccnc(NC5CCNCC5)c4)cc3c2)c1CO
InChIInChI=1S/C26H28N6O2/c1-32-24(16-33)23(15-30-32)17-2-3-19-14-29-22(11-20(19)10-17)13-25(34)18-4-9-28-26(12-18)31-21-5-7-27-8-6-21/h2-4,9-12,14-15,21,27,33H,5-8,13,16H2,1H3,(H,28,31)
InChIKeyOILBPQQLBNILOJ-UHFFFAOYSA-N
MW456.55 g/mol
LogP3.11
Rot. Bonds7

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

2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-(piperidin-4-ylamino)-4-pyridinyl]ethanone (PubChem CID 148771203) 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-(piperidin-4-ylamino)-4-pyridinyl]ethanone.

Molecular Properties

Compound Name2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-(piperidin-4-ylamino)-4-pyridinyl]ethanone
PubChem CID148771203
Molecular FormulaC26H28N6O2
Molecular Weight456.55 g/mol
Exact Mass456.23
IUPAC Name2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-(piperidin-4-ylamino)-4-pyridinyl]ethanone
SMILESCn1ncc(-c2ccc3cnc(CC(=O)c4ccnc(NC5CCNCC5)c4)cc3c2)c1CO
InChIInChI=1S/C26H28N6O2/c1-32-24(16-33)23(15-30-32)17-2-3-19-14-29-22(11-20(19)10-17)13-25(34)18-4-9-28-26(12-18)31-21-5-7-27-8-6-21/h2-4,9-12,14-15,21,27,33H,5-8,13,16H2,1H3,(H,28,31)
InChIKeyOILBPQQLBNILOJ-UHFFFAOYSA-N
XLogP3.11
TPSA104.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-(piperidin-4-ylamino)-4-pyridinyl]ethanone with MolForge

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Related Compounds

(1R)-1-[7-[2-fluoro-4-[3-(hydroxymethyl)pyrazol-1-yl]anilino]-1,6-naphthyridin-2-yl]-1-piperidin-4-ylethanol
CID 166629812
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
4-[4-[isoquinolin-1-yl-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylic acid
CID 86279103
US9533987, example 15
CID 86344932
N-((1-Aminoisoquinolin-6-yl)methyl)-5-(hydroxy(4-((4-methyl-1H-pyrazol-1-yl)methyl)phenyl)methyl)nicotinamide
CID 117890055
US10246456, Example 540
CID 118663968
US10246456, Example 548
CID 118664163
US10246456, Example 316
CID 118664673
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
2-(1-methylpiperidin-4-yl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyridine-4-carboxamide
CID 132056554
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-(piperidin-4-ylamino)-4-pyridinyl]ethanone?
The IUPAC name of 2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-(piperidin-4-ylamino)-4-pyridinyl]ethanone (CID 148771203) is 2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-(piperidin-4-ylamino)-4-pyridinyl]ethanone.
What is the SMILES notation for 2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-(piperidin-4-ylamino)-4-pyridinyl]ethanone?
The canonical SMILES for 2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-(piperidin-4-ylamino)-4-pyridinyl]ethanone is Cn1ncc(-c2ccc3cnc(CC(=O)c4ccnc(NC5CCNCC5)c4)cc3c2)c1CO.
What is the InChIKey of 2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-(piperidin-4-ylamino)-4-pyridinyl]ethanone?
The InChIKey is OILBPQQLBNILOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O2/c1-32-24(16-33)23(15-30-32)17-2-3-19-14-29-22(11-20(19)10-17)13-25(34)18-4-9-28-26(12-18)31-21-5-7-27-8-6-21/h2-4,9-12,14-15,21,27,33H,5-8,13,16H2,1H3,(H,28,31).
What are the key properties of 2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-(piperidin-4-ylamino)-4-pyridinyl]ethanone?
2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-(piperidin-4-ylamino)-4-pyridinyl]ethanone has a molecular weight of 456.55 g/mol, XLogP of 3.11, 7 rotatable bonds, 3 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-(piperidin-4-ylamino)-4-pyridinyl]ethanone is sourced from PubChem (CID 148771203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).