8-chloro-3-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-2-phenylisoquinolin-1-one

C24H21ClN6O — CID 50905710

IUPAC8-chloro-3-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-2-phenylisoquinolin-1-one
SMILESCC(C)[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C24H21ClN6O/c1-14(2)20(30-23-21-22(27-12-26-21)28-13-29-23)18-11-15-7-6-10-17(25)19(15)24(32)31(18)16-8-4-3-5-9-16/h3-14,20H,1-2H3,(H2,26,27,28,29,30)/t20-/m0/s1
InChIKeyRKMFIKGDNMFPTI-FQEVSTJZSA-N
MW444.93 g/mol
LogP5.12
Rot. Bonds5

About 8-chloro-3-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-2-phenylisoquinolin-1-one

8-chloro-3-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-2-phenylisoquinolin-1-one (PubChem CID 50905710) has the molecular formula C24H21ClN6O and a molecular weight of 444.93 g/mol. Its IUPAC name is 8-chloro-3-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name8-chloro-3-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-2-phenylisoquinolin-1-one
PubChem CID50905710
Molecular FormulaC24H21ClN6O
Molecular Weight444.93 g/mol
Exact Mass444.15
IUPAC Name8-chloro-3-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-2-phenylisoquinolin-1-one
SMILESCC(C)[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C24H21ClN6O/c1-14(2)20(30-23-21-22(27-12-26-21)28-13-29-23)18-11-15-7-6-10-17(25)19(15)24(32)31(18)16-8-4-3-5-9-16/h3-14,20H,1-2H3,(H2,26,27,28,29,30)/t20-/m0/s1
InChIKeyRKMFIKGDNMFPTI-FQEVSTJZSA-N
XLogP5.12
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.93
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 8-chloro-3-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-2-phenylisoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-chloro-2-[2-methyl-1-(7H-purin-6-ylamino)propyl]-3-phenylquinazolin-4-one;hydrochloride
CID 166667038
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-2-(2-fluoro-3-pyridinyl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 118044016
8-(2-methyl-4-pyridinyl)-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 66615541
8-methyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 67950705
2-(3,5-dichlorophenyl)-8-fluoro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 118044045
2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]-8-pyrazol-1-ylisoquinolin-1-one
CID 77153722
8-chloro-2-(2,6-difluorophenyl)-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 118043824
8-(1-methylpyrazol-4-yl)-2-phenyl-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 66615563
8-chloro-2-(2-methyl-3-pyridinyl)-3-[(1S)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 122501917
8-chloro-2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 126698387

Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-2-phenylisoquinolin-1-one?
The IUPAC name of 8-chloro-3-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-2-phenylisoquinolin-1-one (CID 50905710) is 8-chloro-3-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-2-phenylisoquinolin-1-one.
What is the SMILES notation for 8-chloro-3-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-2-phenylisoquinolin-1-one?
The canonical SMILES for 8-chloro-3-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-2-phenylisoquinolin-1-one is CC(C)[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 8-chloro-3-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-2-phenylisoquinolin-1-one?
The InChIKey is RKMFIKGDNMFPTI-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H21ClN6O/c1-14(2)20(30-23-21-22(27-12-26-21)28-13-29-23)18-11-15-7-6-10-17(25)19(15)24(32)31(18)16-8-4-3-5-9-16/h3-14,20H,1-2H3,(H2,26,27,28,29,30)/t20-/m0/s1.
What are the key properties of 8-chloro-3-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-2-phenylisoquinolin-1-one?
8-chloro-3-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-2-phenylisoquinolin-1-one has a molecular weight of 444.93 g/mol, XLogP of 5.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-2-phenylisoquinolin-1-one is sourced from PubChem (CID 50905710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).