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

C22H17ClN6O — CID 173471732

IUPAC8-chloro-3-[(1S)-1-[(2,8-dideuterio-1H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one
SMILES[2H]c1nc2nc([2H])[nH]c(N[C@@H](C)c3cc4cccc(Cl)c4c(=O)n3-c3ccccc3)c-2n1
InChIInChI=1S/C22H17ClN6O/c1-13(28-21-19-20(25-11-24-19)26-12-27-21)17-10-14-6-5-9-16(23)18(14)22(30)29(17)15-7-3-2-4-8-15/h2-13H,1H3,(H2,24,25,26,27,28)/t13-/m0/s1/i11D,12D
InChIKeySJVQHLPISAIATJ-JRAXZRPGSA-N
MW418.88 g/mol
LogP4.44
Rot. Bonds4

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

8-chloro-3-[(1S)-1-[(2,8-dideuterio-1H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one (PubChem CID 173471732) has the molecular formula C22H17ClN6O and a molecular weight of 418.88 g/mol. Its IUPAC name is 8-chloro-3-[(1S)-1-[(2,8-dideuterio-1H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name8-chloro-3-[(1S)-1-[(2,8-dideuterio-1H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one
PubChem CID173471732
Molecular FormulaC22H17ClN6O
Molecular Weight418.88 g/mol
Exact Mass418.13
IUPAC Name8-chloro-3-[(1S)-1-[(2,8-dideuterio-1H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one
SMILES[2H]c1nc2nc([2H])[nH]c(N[C@@H](C)c3cc4cccc(Cl)c4c(=O)n3-c3ccccc3)c-2n1
InChIInChI=1S/C22H17ClN6O/c1-13(28-21-19-20(25-11-24-19)26-12-27-21)17-10-14-6-5-9-16(23)18(14)22(30)29(17)15-7-3-2-4-8-15/h2-13H,1H3,(H2,24,25,26,27,28)/t13-/m0/s1/i11D,12D
InChIKeySJVQHLPISAIATJ-JRAXZRPGSA-N
XLogP4.44
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.88
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

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
8-chloro-2-phenyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one
CID 123264128
8-chloro-2-phenyl-3-[1-(7H-purin-2-ylamino)ethyl]isoquinolin-1-one
CID 78045174
8-chloro-3-[(1S)-1-[(1-methyl-2H-pyrimidin-5-yl)amino]ethyl]-2-phenylisoquinolin-1-one
CID 175124579
8-chloro-3-[(1S)-1-[(2,6-diaminopyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one
CID 58008991
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-[(9-methylpurin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one
CID 70351065
4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]-5-oxo-8H-pyrido[2,3-d]pyrimidine-6-carbonitrile
CID 134427680
3-[1-[[5-(aminomethyl)-2-chloro-4-pyridinyl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one
CID 123191127
2-amino-4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]-8H-pyrido[2,3-d]pyrimidin-5-one
CID 134427662
8-chloro-3-[(1S)-1-[(2-methyl-3,7-dihydro-2H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one
CID 160648525

Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-[(1S)-1-[(2,8-dideuterio-1H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one?
The IUPAC name of 8-chloro-3-[(1S)-1-[(2,8-dideuterio-1H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one (CID 173471732) is 8-chloro-3-[(1S)-1-[(2,8-dideuterio-1H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one.
What is the SMILES notation for 8-chloro-3-[(1S)-1-[(2,8-dideuterio-1H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one?
The canonical SMILES for 8-chloro-3-[(1S)-1-[(2,8-dideuterio-1H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one is [2H]c1nc2nc([2H])[nH]c(N[C@@H](C)c3cc4cccc(Cl)c4c(=O)n3-c3ccccc3)c-2n1.
What is the InChIKey of 8-chloro-3-[(1S)-1-[(2,8-dideuterio-1H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one?
The InChIKey is SJVQHLPISAIATJ-JRAXZRPGSA-N. The full InChI is InChI=1S/C22H17ClN6O/c1-13(28-21-19-20(25-11-24-19)26-12-27-21)17-10-14-6-5-9-16(23)18(14)22(30)29(17)15-7-3-2-4-8-15/h2-13H,1H3,(H2,24,25,26,27,28)/t13-/m0/s1/i11D,12D.
What are the key properties of 8-chloro-3-[(1S)-1-[(2,8-dideuterio-1H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one?
8-chloro-3-[(1S)-1-[(2,8-dideuterio-1H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one has a molecular weight of 418.88 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-[(1S)-1-[(2,8-dideuterio-1H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one is sourced from PubChem (CID 173471732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).