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

C45H45Cl3N10O4 — CID 157339893

IUPAC3-[(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
SMILESC.COc1cc(Cl)nc(N)n1.COc1cc(N[C@@H](C)c2cc3cccc(Cl)c3c(=O)n2-c2ccccc2)nc(N)n1.C[C@H](N)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C22H20ClN5O2.C17H15ClN2O.C5H6ClN3O.CH4/c1-13(25-18-12-19(30-2)27-22(24)26-18)17-11-14-7-6-10-16(23)20(14)21(29)28(17)15-8-4-3-5-9-15;1-11(19)15-10-12-6-5-9-14(18)16(12)17(21)20(15)13-7-3-2-4-8-13;1-10-4-2-3(6)8-5(7)9-4;/h3-13H,1-2H3,(H3,24,25,26,27);2-11H,19H2,1H3;2H,1H3,(H2,7,8,9);1H4/t13-;11-;;/m00../s1
InChIKeyBGGVEDXXUDSUBE-NFDAXMRKSA-N
MW896.28 g/mol
LogP9.22
Rot. Bonds8

About 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

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 (PubChem CID 157339893) has the molecular formula C45H45Cl3N10O4 and a molecular weight of 896.28 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID157339893
Molecular FormulaC45H45Cl3N10O4
Molecular Weight896.28 g/mol
Exact Mass894.27
IUPAC Name3-[(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
SMILESC.COc1cc(Cl)nc(N)n1.COc1cc(N[C@@H](C)c2cc3cccc(Cl)c3c(=O)n2-c2ccccc2)nc(N)n1.C[C@H](N)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C22H20ClN5O2.C17H15ClN2O.C5H6ClN3O.CH4/c1-13(25-18-12-19(30-2)27-22(24)26-18)17-11-14-7-6-10-16(23)20(14)21(29)28(17)15-8-4-3-5-9-15;1-11(19)15-10-12-6-5-9-14(18)16(12)17(21)20(15)13-7-3-2-4-8-13;1-10-4-2-3(6)8-5(7)9-4;/h3-13H,1-2H3,(H3,24,25,26,27);2-11H,19H2,1H3;2H,1H3,(H2,7,8,9);1H4/t13-;11-;;/m00../s1
InChIKeyBGGVEDXXUDSUBE-NFDAXMRKSA-N
XLogP9.22
TPSA204.11 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500896.28
LogP ≤ 59.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

8-chloro-3-[(1S)-1-[(2,6-diaminopyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one
CID 58008991
3-[(1S)-1-[(4-amino-2-pyridinyl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one
CID 71273660
3-[(1S)-1-aminoethyl]-8-chloro-2-(3-chlorophenyl)isoquinolin-1-one
CID 168899867
8-chloro-2-phenyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one
CID 123264128
2-amino-4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]-8H-pyrido[2,3-d]pyrimidin-5-one
CID 134427662
4-amino-6-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 71274081
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-[(1S)-1-aminoethyl]-8-chloro-2-(4-fluorophenyl)isoquinolin-1-one
CID 71232889
3-[1-[[5-(aminomethyl)-2-chloro-4-pyridinyl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one
CID 123191127
2-[2-[(2-amino-6-methoxypyrimidin-4-yl)amino]cyclopropyl]-5-chloro-3-phenylquinazolin-4-one
CID 123311444
3-[(1S)-1-[[2-amino-5-(2-ethoxy-1,3-thiazol-4-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one
CID 71273829
ethyl 4-amino-2-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carboxylate
CID 71232957

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.COc1cc(Cl)nc(N)n1.COc1cc(N[C@@H](C)c2cc3cccc(Cl)c3c(=O)n2-c2ccccc2)nc(N)n1.C[C@H](N)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 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?
The InChIKey is BGGVEDXXUDSUBE-NFDAXMRKSA-N. The full InChI is InChI=1S/C22H20ClN5O2.C17H15ClN2O.C5H6ClN3O.CH4/c1-13(25-18-12-19(30-2)27-22(24)26-18)17-11-14-7-6-10-16(23)20(14)21(29)28(17)15-8-4-3-5-9-15;1-11(19)15-10-12-6-5-9-14(18)16(12)17(21)20(15)13-7-3-2-4-8-13;1-10-4-2-3(6)8-5(7)9-4;/h3-13H,1-2H3,(H3,24,25,26,27);2-11H,19H2,1H3;2H,1H3,(H2,7,8,9);1H4/t13-;11-;;/m00../s1.
What are the key properties of 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?
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 has a molecular weight of 896.28 g/mol, XLogP of 9.22, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157339893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).