8-(2-methyl-4-pyridinyl)-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one

C28H23N7O — CID 66615541

IUPAC8-(2-methyl-4-pyridinyl)-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
SMILESCc1cc(-c2cccc3cc([C@H](C)Nc4ncnc5nc[nH]c45)n(-c4ccccc4)c(=O)c23)ccn1
InChIInChI=1S/C28H23N7O/c1-17-13-19(11-12-29-17)22-10-6-7-20-14-23(35(28(36)24(20)22)21-8-4-3-5-9-21)18(2)34-27-25-26(31-15-30-25)32-16-33-27/h3-16,18H,1-2H3,(H2,30,31,32,33,34)/t18-/m0/s1
InChIKeyHNSCHKTUMLUFDT-SFHVURJKSA-N
MW473.54 g/mol
LogP5.20
Rot. Bonds5

About 8-(2-methyl-4-pyridinyl)-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one

8-(2-methyl-4-pyridinyl)-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one (PubChem CID 66615541) has the molecular formula C28H23N7O and a molecular weight of 473.54 g/mol. Its IUPAC name is 8-(2-methyl-4-pyridinyl)-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one.

Molecular Properties

Compound Name8-(2-methyl-4-pyridinyl)-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
PubChem CID66615541
Molecular FormulaC28H23N7O
Molecular Weight473.54 g/mol
Exact Mass473.20
IUPAC Name8-(2-methyl-4-pyridinyl)-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
SMILESCc1cc(-c2cccc3cc([C@H](C)Nc4ncnc5nc[nH]c45)n(-c4ccccc4)c(=O)c23)ccn1
InChIInChI=1S/C28H23N7O/c1-17-13-19(11-12-29-17)22-10-6-7-20-14-23(35(28(36)24(20)22)21-8-4-3-5-9-21)18(2)34-27-25-26(31-15-30-25)32-16-33-27/h3-16,18H,1-2H3,(H2,30,31,32,33,34)/t18-/m0/s1
InChIKeyHNSCHKTUMLUFDT-SFHVURJKSA-N
XLogP5.20
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.54
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 8-(2-methyl-4-pyridinyl)-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one with MolForge

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Launch Full Analysis

Related Compounds

8-(1-methylpyrazol-4-yl)-2-phenyl-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 66615563
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
8-ethenyl-2-phenyl-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 66615528
8-chloro-3-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-2-phenylisoquinolin-1-one
CID 50905710
2-(3,5-dichlorophenyl)-8-fluoro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 118044045
8-(oxan-4-ylamino)-2-phenyl-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 66615572
8-methyl-2-propan-2-yl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 58008703
8-methyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 67950705
3-[(1S)-1-[(2-amino-5-pyridin-3-ylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one
CID 71273813
3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;sulfane
CID 159142038
8-chloro-2-(4-chlorophenyl)-7-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 118044076

Frequently Asked Questions

What is the IUPAC name of 8-(2-methyl-4-pyridinyl)-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?
The IUPAC name of 8-(2-methyl-4-pyridinyl)-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one (CID 66615541) is 8-(2-methyl-4-pyridinyl)-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one.
What is the SMILES notation for 8-(2-methyl-4-pyridinyl)-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?
The canonical SMILES for 8-(2-methyl-4-pyridinyl)-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one is Cc1cc(-c2cccc3cc([C@H](C)Nc4ncnc5nc[nH]c45)n(-c4ccccc4)c(=O)c23)ccn1.
What is the InChIKey of 8-(2-methyl-4-pyridinyl)-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?
The InChIKey is HNSCHKTUMLUFDT-SFHVURJKSA-N. The full InChI is InChI=1S/C28H23N7O/c1-17-13-19(11-12-29-17)22-10-6-7-20-14-23(35(28(36)24(20)22)21-8-4-3-5-9-21)18(2)34-27-25-26(31-15-30-25)32-16-33-27/h3-16,18H,1-2H3,(H2,30,31,32,33,34)/t18-/m0/s1.
What are the key properties of 8-(2-methyl-4-pyridinyl)-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?
8-(2-methyl-4-pyridinyl)-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one has a molecular weight of 473.54 g/mol, XLogP of 5.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-methyl-4-pyridinyl)-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one is sourced from PubChem (CID 66615541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).