8-(1-methylpyrazol-4-yl)-2-phenyl-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one

C26H22N8O — CID 66615563

IUPAC8-(1-methylpyrazol-4-yl)-2-phenyl-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
SMILESC[C@@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C26H22N8O/c1-16(32-25-23-24(28-14-27-23)29-15-30-25)21-11-17-7-6-10-20(18-12-31-33(2)13-18)22(17)26(35)34(21)19-8-4-3-5-9-19/h3-16H,1-2H3,(H2,27,28,29,30,32)/t16-/m1/s1
InChIKeyQJWUOXZEZVGXSD-MRXNPFEDSA-N
MW462.52 g/mol
LogP4.23
Rot. Bonds5

About 8-(1-methylpyrazol-4-yl)-2-phenyl-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one

8-(1-methylpyrazol-4-yl)-2-phenyl-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one (PubChem CID 66615563) has the molecular formula C26H22N8O and a molecular weight of 462.52 g/mol. Its IUPAC name is 8-(1-methylpyrazol-4-yl)-2-phenyl-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one.

Molecular Properties

Compound Name8-(1-methylpyrazol-4-yl)-2-phenyl-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
PubChem CID66615563
Molecular FormulaC26H22N8O
Molecular Weight462.52 g/mol
Exact Mass462.19
IUPAC Name8-(1-methylpyrazol-4-yl)-2-phenyl-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
SMILESC[C@@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C26H22N8O/c1-16(32-25-23-24(28-14-27-23)29-15-30-25)21-11-17-7-6-10-20(18-12-31-33(2)13-18)22(17)26(35)34(21)19-8-4-3-5-9-19/h3-16H,1-2H3,(H2,27,28,29,30,32)/t16-/m1/s1
InChIKeyQJWUOXZEZVGXSD-MRXNPFEDSA-N
XLogP4.23
TPSA106.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 8-(1-methylpyrazol-4-yl)-2-phenyl-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one with MolForge

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Launch Full Analysis

Related Compounds

3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 66615533
8-(2-methyl-4-pyridinyl)-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 66615541
3-[(1S)-1-[(5-isocyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 87075371
2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]-8-pyrazol-1-ylisoquinolin-1-one
CID 77153722
8-ethenyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 54673225
3-[1-[(2,5-dimethylpyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 144543755
8-ethenyl-2-phenyl-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 66615528
3-[(1R)-1-(imidazo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 54673397
3-[1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 77152643
3-[(1S)-1-[(2,5-diaminopyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 71291706
3-[(1S)-1-[(2-chloro-5-methylpyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 89426848
3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 66615550

Frequently Asked Questions

What is the IUPAC name of 8-(1-methylpyrazol-4-yl)-2-phenyl-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?
The IUPAC name of 8-(1-methylpyrazol-4-yl)-2-phenyl-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one (CID 66615563) is 8-(1-methylpyrazol-4-yl)-2-phenyl-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one.
What is the SMILES notation for 8-(1-methylpyrazol-4-yl)-2-phenyl-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?
The canonical SMILES for 8-(1-methylpyrazol-4-yl)-2-phenyl-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one is C[C@@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 8-(1-methylpyrazol-4-yl)-2-phenyl-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?
The InChIKey is QJWUOXZEZVGXSD-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H22N8O/c1-16(32-25-23-24(28-14-27-23)29-15-30-25)21-11-17-7-6-10-20(18-12-31-33(2)13-18)22(17)26(35)34(21)19-8-4-3-5-9-19/h3-16H,1-2H3,(H2,27,28,29,30,32)/t16-/m1/s1.
What are the key properties of 8-(1-methylpyrazol-4-yl)-2-phenyl-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?
8-(1-methylpyrazol-4-yl)-2-phenyl-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one has a molecular weight of 462.52 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-methylpyrazol-4-yl)-2-phenyl-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one is sourced from PubChem (CID 66615563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).