8-chloro-3-ethyl-2-phenylisoquinolin-1-one;5-methylsulfonylpyrimidine-2,4-diamine

C22H22ClN5O3S — CID 144543957

IUPAC8-chloro-3-ethyl-2-phenylisoquinolin-1-one;5-methylsulfonylpyrimidine-2,4-diamine
SMILESCCc1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.CS(=O)(=O)c1cnc(N)nc1N
InChIInChI=1S/C17H14ClNO.C5H8N4O2S/c1-2-13-11-12-7-6-10-15(18)16(12)17(20)19(13)14-8-4-3-5-9-14;1-12(10,11)3-2-8-5(7)9-4(3)6/h3-11H,2H2,1H3;2H,1H3,(H4,6,7,8,9)
InChIKeyHXKVGAKGLHXVGT-UHFFFAOYSA-N
MW471.97 g/mol
LogP3.25
Rot. Bonds3

About 8-chloro-3-ethyl-2-phenylisoquinolin-1-one;5-methylsulfonylpyrimidine-2,4-diamine

8-chloro-3-ethyl-2-phenylisoquinolin-1-one;5-methylsulfonylpyrimidine-2,4-diamine (PubChem CID 144543957) has the molecular formula C22H22ClN5O3S and a molecular weight of 471.97 g/mol. Its IUPAC name is 8-chloro-3-ethyl-2-phenylisoquinolin-1-one;5-methylsulfonylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name8-chloro-3-ethyl-2-phenylisoquinolin-1-one;5-methylsulfonylpyrimidine-2,4-diamine
PubChem CID144543957
Molecular FormulaC22H22ClN5O3S
Molecular Weight471.97 g/mol
Exact Mass471.11
IUPAC Name8-chloro-3-ethyl-2-phenylisoquinolin-1-one;5-methylsulfonylpyrimidine-2,4-diamine
SMILESCCc1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.CS(=O)(=O)c1cnc(N)nc1N
InChIInChI=1S/C17H14ClNO.C5H8N4O2S/c1-2-13-11-12-7-6-10-15(18)16(12)17(20)19(13)14-8-4-3-5-9-14;1-12(10,11)3-2-8-5(7)9-4(3)6/h3-11H,2H2,1H3;2H,1H3,(H4,6,7,8,9)
InChIKeyHXKVGAKGLHXVGT-UHFFFAOYSA-N
XLogP3.25
TPSA133.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.97
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

8-chloro-3-ethyl-2-phenylisoquinolin-1-one;2-fluoro-7H-purin-6-amine
CID 144620561
8-chloro-3-ethyl-2-phenylisoquinolin-1-one;5-(2-methyltetrazol-5-yl)pyrimidine-4,6-diamine
CID 144810828
4-amino-7,8-dihydro-6H-pyrido[2,3-d]pyrimidin-5-one;8-chloro-3-ethyl-2-phenylisoquinolin-1-one
CID 145212601
2-aminopyrazolo[1,5-a]pyridine-3-carboxamide;8-chloro-3-ethyl-2-phenylisoquinolin-1-one
CID 145415656
7-aminopyrazolo[1,5-b][1,2,4]triazine-8-carboxamide;8-chloro-3-ethyl-2-phenylisoquinolin-1-one
CID 145415648
3-(2-aminopropan-2-yl)-8-chloro-2-phenylisoquinolin-1-one
CID 163596536
2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one
CID 144543990
2-amino-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carbaldehyde;8-chloro-3-ethyl-2-(2-methylsulfonylphenyl)isoquinolin-1-one;methanamine
CID 144824142
2,4-diaminopyrimidine-5-carboxylic acid;3-ethyl-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one
CID 144543729
3-ethyl-8-methyl-2-phenylisoquinolin-1-one;2,4,6-triaminopyrimidine-5-carbonitrile
CID 142525336
2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-8-(5-methoxypyrimidin-2-yl)-2-phenylisoquinolin-1-one
CID 144543603
3-[(1S)-1-[[2-amino-5-(2-methylsulfonyl-1,3-thiazol-4-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one
CID 71276121

Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-ethyl-2-phenylisoquinolin-1-one;5-methylsulfonylpyrimidine-2,4-diamine?
The IUPAC name of 8-chloro-3-ethyl-2-phenylisoquinolin-1-one;5-methylsulfonylpyrimidine-2,4-diamine (CID 144543957) is 8-chloro-3-ethyl-2-phenylisoquinolin-1-one;5-methylsulfonylpyrimidine-2,4-diamine.
What is the SMILES notation for 8-chloro-3-ethyl-2-phenylisoquinolin-1-one;5-methylsulfonylpyrimidine-2,4-diamine?
The canonical SMILES for 8-chloro-3-ethyl-2-phenylisoquinolin-1-one;5-methylsulfonylpyrimidine-2,4-diamine is CCc1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.CS(=O)(=O)c1cnc(N)nc1N.
What is the InChIKey of 8-chloro-3-ethyl-2-phenylisoquinolin-1-one;5-methylsulfonylpyrimidine-2,4-diamine?
The InChIKey is HXKVGAKGLHXVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO.C5H8N4O2S/c1-2-13-11-12-7-6-10-15(18)16(12)17(20)19(13)14-8-4-3-5-9-14;1-12(10,11)3-2-8-5(7)9-4(3)6/h3-11H,2H2,1H3;2H,1H3,(H4,6,7,8,9).
What are the key properties of 8-chloro-3-ethyl-2-phenylisoquinolin-1-one;5-methylsulfonylpyrimidine-2,4-diamine?
8-chloro-3-ethyl-2-phenylisoquinolin-1-one;5-methylsulfonylpyrimidine-2,4-diamine has a molecular weight of 471.97 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-ethyl-2-phenylisoquinolin-1-one;5-methylsulfonylpyrimidine-2,4-diamine is sourced from PubChem (CID 144543957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).