8-chloro-3-[(1S)-1-[(2-methyl-3,7-dihydro-2H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one

C23H21ClN6O — CID 160648525

IUPAC8-chloro-3-[(1S)-1-[(2-methyl-3,7-dihydro-2H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one
SMILESCC1N=C(N[C@@H](C)c2cc3cccc(Cl)c3c(=O)n2-c2ccccc2)c2[nH]cnc2N1
InChIInChI=1S/C23H21ClN6O/c1-13(27-22-20-21(26-12-25-20)28-14(2)29-22)18-11-15-7-6-10-17(24)19(15)23(31)30(18)16-8-4-3-5-9-16/h3-14,28H,1-2H3,(H,25,26)(H,27,29)/t13-,14?/m0/s1
InChIKeyPGQQOOCSRPMZAE-LSLKUGRBSA-N
MW432.92 g/mol
LogP4.24
Rot. Bonds3

About 8-chloro-3-[(1S)-1-[(2-methyl-3,7-dihydro-2H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one

8-chloro-3-[(1S)-1-[(2-methyl-3,7-dihydro-2H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one (PubChem CID 160648525) has the molecular formula C23H21ClN6O and a molecular weight of 432.92 g/mol. Its IUPAC name is 8-chloro-3-[(1S)-1-[(2-methyl-3,7-dihydro-2H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name8-chloro-3-[(1S)-1-[(2-methyl-3,7-dihydro-2H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one
PubChem CID160648525
Molecular FormulaC23H21ClN6O
Molecular Weight432.92 g/mol
Exact Mass432.15
IUPAC Name8-chloro-3-[(1S)-1-[(2-methyl-3,7-dihydro-2H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one
SMILESCC1N=C(N[C@@H](C)c2cc3cccc(Cl)c3c(=O)n2-c2ccccc2)c2[nH]cnc2N1
InChIInChI=1S/C23H21ClN6O/c1-13(27-22-20-21(26-12-25-20)28-14(2)29-22)18-11-15-7-6-10-17(24)19(15)23(31)30(18)16-8-4-3-5-9-16/h3-14,28H,1-2H3,(H,25,26)(H,27,29)/t13-,14?/m0/s1
InChIKeyPGQQOOCSRPMZAE-LSLKUGRBSA-N
XLogP4.24
TPSA87.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.92
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 8-chloro-3-[(1S)-1-[(2-methyl-3,7-dihydro-2H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one with MolForge

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Related Compounds

8-chloro-2-phenyl-3-[1-(7H-purin-2-ylamino)ethyl]isoquinolin-1-one
CID 78045174
8-chloro-3-[(1S)-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)ethyl]-2-phenylisoquinolin-1-one
CID 70351055
3-[(1S)-1-[(4-amino-2-pyridinyl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one
CID 71273660
4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-2-methyl-6H-pyrimido[4,5-d]pyrimidin-5-one
CID 137294814
8-chloro-3-[(1S)-1-[(2,6-diaminopyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one
CID 58008991
8-chloro-2-phenyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one
CID 123264128
3-[1-[[5-(aminomethyl)-2-chloro-4-pyridinyl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one
CID 123191127
N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1H-benzimidazole-4-carboxamide
CID 123248712
8-chloro-3-[(1S)-1-[(2,8-dideuterio-1H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one
CID 173471732
8-chloro-3-[(1S)-1-[(9-methylpurin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one
CID 70351065
8-chloro-3-[1-[(2-chloro-5-nitropyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one
CID 89414542
8-chloro-3-[(1S)-1-[(1-methyl-2H-pyrimidin-5-yl)amino]ethyl]-2-phenylisoquinolin-1-one
CID 175124579

Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-[(1S)-1-[(2-methyl-3,7-dihydro-2H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one?
The IUPAC name of 8-chloro-3-[(1S)-1-[(2-methyl-3,7-dihydro-2H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one (CID 160648525) is 8-chloro-3-[(1S)-1-[(2-methyl-3,7-dihydro-2H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one.
What is the SMILES notation for 8-chloro-3-[(1S)-1-[(2-methyl-3,7-dihydro-2H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one?
The canonical SMILES for 8-chloro-3-[(1S)-1-[(2-methyl-3,7-dihydro-2H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one is CC1N=C(N[C@@H](C)c2cc3cccc(Cl)c3c(=O)n2-c2ccccc2)c2[nH]cnc2N1.
What is the InChIKey of 8-chloro-3-[(1S)-1-[(2-methyl-3,7-dihydro-2H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one?
The InChIKey is PGQQOOCSRPMZAE-LSLKUGRBSA-N. The full InChI is InChI=1S/C23H21ClN6O/c1-13(27-22-20-21(26-12-25-20)28-14(2)29-22)18-11-15-7-6-10-17(24)19(15)23(31)30(18)16-8-4-3-5-9-16/h3-14,28H,1-2H3,(H,25,26)(H,27,29)/t13-,14?/m0/s1.
What are the key properties of 8-chloro-3-[(1S)-1-[(2-methyl-3,7-dihydro-2H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one?
8-chloro-3-[(1S)-1-[(2-methyl-3,7-dihydro-2H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one has a molecular weight of 432.92 g/mol, XLogP of 4.24, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-[(1S)-1-[(2-methyl-3,7-dihydro-2H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one is sourced from PubChem (CID 160648525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).