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

C28H32N6O2 — CID 148957780

IUPAC2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-[methyl-(1-methylpiperidin-4-yl)amino]-4-pyridinyl]ethanone
SMILESCN1CCC(N(C)c2cc(C(=O)Cc3cc4cc(-c5cnn(C)c5CO)ccc4cn3)ccn2)CC1
InChIInChI=1S/C28H32N6O2/c1-32-10-7-24(8-11-32)33(2)28-14-20(6-9-29-28)27(36)15-23-13-22-12-19(4-5-21(22)16-30-23)25-17-31-34(3)26(25)18-35/h4-6,9,12-14,16-17,24,35H,7-8,10-11,15,18H2,1-3H3
InChIKeyPRFCSCCONCTAGY-UHFFFAOYSA-N
MW484.60 g/mol
LogP3.48
Rot. Bonds7

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

2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-[methyl-(1-methylpiperidin-4-yl)amino]-4-pyridinyl]ethanone (PubChem CID 148957780) has the molecular formula C28H32N6O2 and a molecular weight of 484.60 g/mol. Its IUPAC name is 2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-[methyl-(1-methylpiperidin-4-yl)amino]-4-pyridinyl]ethanone.

Molecular Properties

Compound Name2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-[methyl-(1-methylpiperidin-4-yl)amino]-4-pyridinyl]ethanone
PubChem CID148957780
Molecular FormulaC28H32N6O2
Molecular Weight484.60 g/mol
Exact Mass484.26
IUPAC Name2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-[methyl-(1-methylpiperidin-4-yl)amino]-4-pyridinyl]ethanone
SMILESCN1CCC(N(C)c2cc(C(=O)Cc3cc4cc(-c5cnn(C)c5CO)ccc4cn3)ccn2)CC1
InChIInChI=1S/C28H32N6O2/c1-32-10-7-24(8-11-32)33(2)28-14-20(6-9-29-28)27(36)15-23-13-22-12-19(4-5-21(22)16-30-23)25-17-31-34(3)26(25)18-35/h4-6,9,12-14,16-17,24,35H,7-8,10-11,15,18H2,1-3H3
InChIKeyPRFCSCCONCTAGY-UHFFFAOYSA-N
XLogP3.48
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
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
5-(2-Naphthyl)-2-(2-pyridyl)pyrazole-3-carboxylic acid
CID 15956863
5-(2-Naphthyl)-1-(2-pyridyl)pyrazole-3-carboxylic acid
CID 15956864
[2-(cyclobutylamino)-4-pyridinyl]-[(3R,4R)-3-hydroxy-4-[6-[(2-methylpyrazol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]piperidin-1-yl]methanone
CID 172677849
4-[1-Hydroxy-2-[4-[4-methyl-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyridin-2-yl]pyrazol-1-yl]ethyl]benzamide
CID 118208678

Frequently Asked Questions

What is the IUPAC name of 2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-[methyl-(1-methylpiperidin-4-yl)amino]-4-pyridinyl]ethanone?
The IUPAC name of 2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-[methyl-(1-methylpiperidin-4-yl)amino]-4-pyridinyl]ethanone (CID 148957780) is 2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-[methyl-(1-methylpiperidin-4-yl)amino]-4-pyridinyl]ethanone.
What is the SMILES notation for 2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-[methyl-(1-methylpiperidin-4-yl)amino]-4-pyridinyl]ethanone?
The canonical SMILES for 2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-[methyl-(1-methylpiperidin-4-yl)amino]-4-pyridinyl]ethanone is CN1CCC(N(C)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-[methyl-(1-methylpiperidin-4-yl)amino]-4-pyridinyl]ethanone?
The InChIKey is PRFCSCCONCTAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O2/c1-32-10-7-24(8-11-32)33(2)28-14-20(6-9-29-28)27(36)15-23-13-22-12-19(4-5-21(22)16-30-23)25-17-31-34(3)26(25)18-35/h4-6,9,12-14,16-17,24,35H,7-8,10-11,15,18H2,1-3H3.
What are the key properties of 2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-[methyl-(1-methylpiperidin-4-yl)amino]-4-pyridinyl]ethanone?
2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-[methyl-(1-methylpiperidin-4-yl)amino]-4-pyridinyl]ethanone has a molecular weight of 484.60 g/mol, XLogP of 3.48, 7 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-[methyl-(1-methylpiperidin-4-yl)amino]-4-pyridinyl]ethanone is sourced from PubChem (CID 148957780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).