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;2-hydroxy-1-[2-(4-pyridin-3-yl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]ethanone

C83H76Cl2FN13O8S2 — CID 158730197

IUPAC1-[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;2-hydroxy-1-[2-(4-pyridin-3-yl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]ethanone
SMILESO=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
InChIInChI=1S/C22H21FN4O2.C22H22N4O2.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;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);1-3,6-8,11,25H,4-5,9-10H2;1-4,6,8-9,12,23H,5,7,10-11H2
InChIKeyIKZNLEOPBWIEKI-UHFFFAOYSA-N
MW1537.64 g/mol
LogP13.59
Rot. Bonds20

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;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;2-hydroxy-1-[2-(4-pyridin-3-yl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]ethanone (PubChem CID 158730197) has the molecular formula C83H76Cl2FN13O8S2 and a molecular weight of 1537.64 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;2-hydroxy-1-[2-(4-pyridin-3-yl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]ethanone.

Molecular Properties

Compound Name1-[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;2-hydroxy-1-[2-(4-pyridin-3-yl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]ethanone
PubChem CID158730197
Molecular FormulaC83H76Cl2FN13O8S2
Molecular Weight1537.64 g/mol
Exact Mass1535.47
IUPAC Name1-[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;2-hydroxy-1-[2-(4-pyridin-3-yl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]ethanone
SMILESO=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
InChIInChI=1S/C22H21FN4O2.C22H22N4O2.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;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);1-3,6-8,11,25H,4-5,9-10H2;1-4,6,8-9,12,23H,5,7,10-11H2
InChIKeyIKZNLEOPBWIEKI-UHFFFAOYSA-N
XLogP13.59
TPSA276.45 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds20
Heavy Atoms109
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001537.64
LogP ≤ 513.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

Analyze 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;2-hydroxy-1-[2-(4-pyridin-3-yl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]ethanone with MolForge

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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;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;2-hydroxy-1-[2-(4-pyridin-3-yl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]ethanone (CID 158730197) 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;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;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;2-hydroxy-1-[2-(4-pyridin-3-yl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]ethanone is 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;2-hydroxy-1-[2-(4-pyridin-3-yl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]ethanone?
The InChIKey is IKZNLEOPBWIEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2.C22H22N4O2.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;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);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;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;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 1537.64 g/mol, XLogP of 13.59, 20 rotatable bonds, 6 hydrogen bond donors, and 23 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;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 158730197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).