1-[2-[2-(benzylamino)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone;1-[2-[4-(benzylamino)pyrimidin-2-yl]-8-fluoro-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone;1-[8-chloro-2-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone;1-[8-chloro-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone;2-hydroxy-1-[2-(4-pyridin-3-yl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]ethanone

C104H95Cl3FN15O10S3 — CID 159662584

About 1-[2-[2-(benzylamino)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone;1-[2-[4-(benzylamino)pyrimidin-2-yl]-8-fluoro-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone;1-[8-chloro-2-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone;1-[8-chloro-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone;2-hydroxy-1-[2-(4-pyridin-3-yl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]ethanone

1-[2-[2-(benzylamino)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone;1-[2-[4-(benzylamino)pyrimidin-2-yl]-8-fluoro-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone;1-[8-chloro-2-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone;1-[8-chloro-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone;2-hydroxy-1-[2-(4-pyridin-3-yl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]ethanone (PubChem CID 159662584) has the molecular formula C104H95Cl3FN15O10S3 and a molecular weight of 1936.56 g/mol. Its IUPAC name is 1-[2-[2-(benzylamino)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone;1-[2-[4-(benzylamino)pyrimidin-2-yl]-8-fluoro-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone;1-[8-chloro-2-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone;1-[8-chloro-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone;2-hydroxy-1-[2-(4-pyridin-3-yl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]ethanone.

Molecular Properties

• Compound Name: 1-[2-[2-(benzylamino)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone;1-[2-[4-(benzylamino)pyrimidin-2-yl]-8-fluoro-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone;1-[8-chloro-2-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone;1-[8-chloro-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone;2-hydroxy-1-[2-(4-pyridin-3-yl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]ethanone
• PubChem CID: 159662584
• Molecular Formula: C104H95Cl3FN15O10S3
• Molecular Weight: 1936.56 g/mol
• Exact Mass: 1933.56
• IUPAC Name: 1-[2-[2-(benzylamino)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone;1-[2-[4-(benzylamino)pyrimidin-2-yl]-8-fluoro-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone;1-[8-chloro-2-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone;1-[8-chloro-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone;2-hydroxy-1-[2-(4-pyridin-3-yl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]ethanone
• SMILES: Cc1ccc(-c2csc(N3CCc4cc(C(=O)CO)cc(Cl)c4C3)n2)cc1.O=C(CO)c1cc(Cl)c2c(c1)CCN(c1nc(-c3cccc(Cl)c3)cs1)C2.O=C(CO)c1cc(F)c2c(c1)CCN(c1nccc(NCc3ccccc3)n1)C2.O=C(CO)c1ccc2c(c1)CCN(c1ccnc(NCc3ccccc3)n1)C2.O=C(CO)c1ccc2c(c1)CCN(c1nc(-c3cccnc3)cs1)C2
• InChI: InChI=1S/C22H21FN4O2.C22H22N4O2.C21H19ClN2O2S.C20H16Cl2N2O2S.C19H17N3O2S/c23-19-11-17(20(29)14-28)10-16-7-9-27(13-18(16)19)22-24-8-6-21(26-22)25-12-15-4-2-1-3-5-15;27-15-20(28)18-6-7-19-14-26(11-9-17(19)12-18)21-8-10-23-22(25-21)24-13-16-4-2-1-3-5-16;1-13-2-4-14(5-3-13)19-12-27-21(23-19)24-7-6-15-8-16(20(26)11-25)9-18(22)17(15)10-24;21-15-3-1-2-13(7-15)18-11-27-20(23-18)24-5-4-12-6-14(19(26)10-25)8-17(22)16(12)9-24;23-11-18(24)14-3-4-16-10-22(7-5-13(16)8-14)19-21-17(12-25-19)15-2-1-6-20-9-15/h1-6,8,10-11,28H,7,9,12-14H2,(H,24,25,26);1-8,10,12,27H,9,11,13-15H2,(H,23,24,25);2-5,8-9,12,25H,6-7,10-11H2,1H3;1-3,6-8,11,25H,4-5,9-10H2;1-4,6,8-9,12,23H,5,7,10-11H2
• InChIKey: MSZRYHPHIXHGIW-UHFFFAOYSA-N
• XLogP: 18.10
• TPSA: 329.88 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 28
• Rotatable Bonds: 24
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1936.56
LogP ≤ 5	18.10
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(benzylamino)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone;1-[2-[4-(benzylamino)pyrimidin-2-yl]-8-fluoro-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone;1-[8-chloro-2-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone;1-[8-chloro-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone;2-hydroxy-1-[2-(4-pyridin-3-yl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]ethanone?

The IUPAC name of 1-[2-[2-(benzylamino)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone;1-[2-[4-(benzylamino)pyrimidin-2-yl]-8-fluoro-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone;1-[8-chloro-2-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone;1-[8-chloro-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone;2-hydroxy-1-[2-(4-pyridin-3-yl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]ethanone (CID 159662584) is 1-[2-[2-(benzylamino)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone;1-[2-[4-(benzylamino)pyrimidin-2-yl]-8-fluoro-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone;1-[8-chloro-2-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone;1-[8-chloro-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone;2-hydroxy-1-[2-(4-pyridin-3-yl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]ethanone.

What is the SMILES notation for 1-[2-[2-(benzylamino)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone;1-[2-[4-(benzylamino)pyrimidin-2-yl]-8-fluoro-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone;1-[8-chloro-2-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone;1-[8-chloro-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone;2-hydroxy-1-[2-(4-pyridin-3-yl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]ethanone?

The canonical SMILES for 1-[2-[2-(benzylamino)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone;1-[2-[4-(benzylamino)pyrimidin-2-yl]-8-fluoro-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone;1-[8-chloro-2-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone;1-[8-chloro-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone;2-hydroxy-1-[2-(4-pyridin-3-yl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]ethanone is Cc1ccc(-c2csc(N3CCc4cc(C(=O)CO)cc(Cl)c4C3)n2)cc1.O=C(CO)c1cc(Cl)c2c(c1)CCN(c1nc(-c3cccc(Cl)c3)cs1)C2.O=C(CO)c1cc(F)c2c(c1)CCN(c1nccc(NCc3ccccc3)n1)C2.O=C(CO)c1ccc2c(c1)CCN(c1ccnc(NCc3ccccc3)n1)C2.O=C(CO)c1ccc2c(c1)CCN(c1nc(-c3cccnc3)cs1)C2.

What is the InChIKey of 1-[2-[2-(benzylamino)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone;1-[2-[4-(benzylamino)pyrimidin-2-yl]-8-fluoro-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone;1-[8-chloro-2-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone;1-[8-chloro-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone;2-hydroxy-1-[2-(4-pyridin-3-yl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]ethanone?

The InChIKey is MSZRYHPHIXHGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2.C22H22N4O2.C21H19ClN2O2S.C20H16Cl2N2O2S.C19H17N3O2S/c23-19-11-17(20(29)14-28)10-16-7-9-27(13-18(16)19)22-24-8-6-21(26-22)25-12-15-4-2-1-3-5-15;27-15-20(28)18-6-7-19-14-26(11-9-17(19)12-18)21-8-10-23-22(25-21)24-13-16-4-2-1-3-5-16;1-13-2-4-14(5-3-13)19-12-27-21(23-19)24-7-6-15-8-16(20(26)11-25)9-18(22)17(15)10-24;21-15-3-1-2-13(7-15)18-11-27-20(23-18)24-5-4-12-6-14(19(26)10-25)8-17(22)16(12)9-24;23-11-18(24)14-3-4-16-10-22(7-5-13(16)8-14)19-21-17(12-25-19)15-2-1-6-20-9-15/h1-6,8,10-11,28H,7,9,12-14H2,(H,24,25,26);1-8,10,12,27H,9,11,13-15H2,(H,23,24,25);2-5,8-9,12,25H,6-7,10-11H2,1H3;1-3,6-8,11,25H,4-5,9-10H2;1-4,6,8-9,12,23H,5,7,10-11H2.

What are the key properties of 1-[2-[2-(benzylamino)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone;1-[2-[4-(benzylamino)pyrimidin-2-yl]-8-fluoro-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone;1-[8-chloro-2-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone;1-[8-chloro-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone;2-hydroxy-1-[2-(4-pyridin-3-yl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]ethanone?

1-[2-[2-(benzylamino)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone;1-[2-[4-(benzylamino)pyrimidin-2-yl]-8-fluoro-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone;1-[8-chloro-2-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone;1-[8-chloro-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone;2-hydroxy-1-[2-(4-pyridin-3-yl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]ethanone has a molecular weight of 1936.56 g/mol, XLogP of 18.10, 24 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-(benzylamino)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone;1-[2-[4-(benzylamino)pyrimidin-2-yl]-8-fluoro-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone;1-[8-chloro-2-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone;1-[8-chloro-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone;2-hydroxy-1-[2-(4-pyridin-3-yl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]ethanone is sourced from PubChem (CID 159662584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).