8-chloro-3-[(1S)-1-[(2,6-diaminopyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one

C21H19ClN6O — CID 58008991

IUPAC8-chloro-3-[(1S)-1-[(2,6-diaminopyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one
SMILESC[C@H](Nc1cc(N)nc(N)n1)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C21H19ClN6O/c1-12(25-18-11-17(23)26-21(24)27-18)16-10-13-6-5-9-15(22)19(13)20(29)28(16)14-7-3-2-4-8-14/h2-12H,1H3,(H5,23,24,25,26,27)/t12-/m0/s1
InChIKeyZYYKKOPQYRNKFQ-LBPRGKRZSA-N
MW406.88 g/mol
LogP3.77
Rot. Bonds4

About 8-chloro-3-[(1S)-1-[(2,6-diaminopyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one

8-chloro-3-[(1S)-1-[(2,6-diaminopyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one (PubChem CID 58008991) has the molecular formula C21H19ClN6O and a molecular weight of 406.88 g/mol. Its IUPAC name is 8-chloro-3-[(1S)-1-[(2,6-diaminopyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name8-chloro-3-[(1S)-1-[(2,6-diaminopyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one
PubChem CID58008991
Molecular FormulaC21H19ClN6O
Molecular Weight406.88 g/mol
Exact Mass406.13
IUPAC Name8-chloro-3-[(1S)-1-[(2,6-diaminopyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one
SMILESC[C@H](Nc1cc(N)nc(N)n1)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C21H19ClN6O/c1-12(25-18-11-17(23)26-21(24)27-18)16-10-13-6-5-9-15(22)19(13)20(29)28(16)14-7-3-2-4-8-14/h2-12H,1H3,(H5,23,24,25,26,27)/t12-/m0/s1
InChIKeyZYYKKOPQYRNKFQ-LBPRGKRZSA-N
XLogP3.77
TPSA111.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.88
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 8-chloro-3-[(1S)-1-[(2,6-diaminopyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one with MolForge

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Launch Full Analysis

Related Compounds

3-[(1S)-1-[(4-amino-2-pyridinyl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one
CID 71273660
3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-amino-6-methoxypyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;4-chloro-6-methoxypyrimidin-2-amine;methane
CID 157339893
2-amino-4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]-8H-pyrido[2,3-d]pyrimidin-5-one
CID 134427662
2-amino-4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]-6-methyl-8H-pyrido[2,3-d]pyrimidin-5-one
CID 134427672
3-[1-[[5-(aminomethyl)-2-chloro-4-pyridinyl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one
CID 123191127
4-amino-6-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 71274081
8-chloro-3-[(1S)-1-[(1-methyl-2H-pyrimidin-5-yl)amino]ethyl]-2-phenylisoquinolin-1-one
CID 175124579
3-[1-[(2-amino-3-pyridinyl)methylamino]ethyl]-8-chloro-2-phenylisoquinolin-1-one
CID 78043028
8-chloro-2-phenyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one
CID 123264128
3-[2-amino-4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]pyrimidin-5-yl]benzaldehyde
CID 123656456
3-[2-amino-4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]pyrimidin-5-yl]benzenesulfonamide
CID 78060313
3-[1-[[2-amino-5-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one
CID 78060326

Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-[(1S)-1-[(2,6-diaminopyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one?
The IUPAC name of 8-chloro-3-[(1S)-1-[(2,6-diaminopyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one (CID 58008991) is 8-chloro-3-[(1S)-1-[(2,6-diaminopyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one.
What is the SMILES notation for 8-chloro-3-[(1S)-1-[(2,6-diaminopyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one?
The canonical SMILES for 8-chloro-3-[(1S)-1-[(2,6-diaminopyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one is C[C@H](Nc1cc(N)nc(N)n1)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 8-chloro-3-[(1S)-1-[(2,6-diaminopyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one?
The InChIKey is ZYYKKOPQYRNKFQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H19ClN6O/c1-12(25-18-11-17(23)26-21(24)27-18)16-10-13-6-5-9-15(22)19(13)20(29)28(16)14-7-3-2-4-8-14/h2-12H,1H3,(H5,23,24,25,26,27)/t12-/m0/s1.
What are the key properties of 8-chloro-3-[(1S)-1-[(2,6-diaminopyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one?
8-chloro-3-[(1S)-1-[(2,6-diaminopyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one has a molecular weight of 406.88 g/mol, XLogP of 3.77, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-[(1S)-1-[(2,6-diaminopyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one is sourced from PubChem (CID 58008991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).