3-[(1S)-1-[(2-amino-5-bromopyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(5-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;2,5-dimethyl-1,3-thiazole;methane

C53H53BrCl2N12O2S2 — CID 158565800

About 3-[(1S)-1-[(2-amino-5-bromopyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(5-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;2,5-dimethyl-1,3-thiazole;methane

3-[(1S)-1-[(2-amino-5-bromopyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(5-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;2,5-dimethyl-1,3-thiazole;methane (PubChem CID 158565800) has the molecular formula C53H53BrCl2N12O2S2 and a molecular weight of 1105.03 g/mol. Its IUPAC name is 3-[(1S)-1-[(2-amino-5-bromopyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(5-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;2,5-dimethyl-1,3-thiazole;methane.

Molecular Properties

• Compound Name: 3-[(1S)-1-[(2-amino-5-bromopyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(5-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;2,5-dimethyl-1,3-thiazole;methane
• PubChem CID: 158565800
• Molecular Formula: C53H53BrCl2N12O2S2
• Molecular Weight: 1105.03 g/mol
• Exact Mass: 1102.24
• IUPAC Name: 3-[(1S)-1-[(2-amino-5-bromopyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(5-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;2,5-dimethyl-1,3-thiazole;methane
• SMILES: C.C.C[C@H](Nc1nc(N)ncc1Br)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.Cc1cnc(-c2cnc(N)nc2N[C@@H](C)c2cc3cccc(Cl)c3c(=O)n2-c2ccccc2)s1.Cc1cnc(C)s1
• InChI: InChI=1S/C25H21ClN6OS.C21H17BrClN5O.C5H7NS.2CH4/c1-14-12-28-23(34-14)18-13-29-25(27)31-22(18)30-15(2)20-11-16-7-6-10-19(26)21(16)24(33)32(20)17-8-4-3-5-9-17;1-12(26-19-15(22)11-25-21(24)27-19)17-10-13-6-5-9-16(23)18(13)20(29)28(17)14-7-3-2-4-8-14;1-4-3-6-5(2)7-4;;/h3-13,15H,1-2H3,(H3,27,29,30,31);2-12H,1H3,(H3,24,25,26,27);3H,1-2H3;2*1H4/t15-;12-;;;/m00.../s1
• InChIKey: HRLMUZRFFPDXQZ-SPCJFHGQSA-N
• XLogP: 13.61
• TPSA: 197.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1105.03
LogP ≤ 5	13.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[(2-amino-5-bromopyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(5-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;2,5-dimethyl-1,3-thiazole;methane?

The IUPAC name of 3-[(1S)-1-[(2-amino-5-bromopyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(5-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;2,5-dimethyl-1,3-thiazole;methane (CID 158565800) is 3-[(1S)-1-[(2-amino-5-bromopyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(5-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;2,5-dimethyl-1,3-thiazole;methane.

What is the SMILES notation for 3-[(1S)-1-[(2-amino-5-bromopyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(5-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;2,5-dimethyl-1,3-thiazole;methane?

The canonical SMILES for 3-[(1S)-1-[(2-amino-5-bromopyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(5-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;2,5-dimethyl-1,3-thiazole;methane is C.C.C[C@H](Nc1nc(N)ncc1Br)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.Cc1cnc(-c2cnc(N)nc2N[C@@H](C)c2cc3cccc(Cl)c3c(=O)n2-c2ccccc2)s1.Cc1cnc(C)s1.

What is the InChIKey of 3-[(1S)-1-[(2-amino-5-bromopyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(5-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;2,5-dimethyl-1,3-thiazole;methane?

The InChIKey is HRLMUZRFFPDXQZ-SPCJFHGQSA-N. The full InChI is InChI=1S/C25H21ClN6OS.C21H17BrClN5O.C5H7NS.2CH4/c1-14-12-28-23(34-14)18-13-29-25(27)31-22(18)30-15(2)20-11-16-7-6-10-19(26)21(16)24(33)32(20)17-8-4-3-5-9-17;1-12(26-19-15(22)11-25-21(24)27-19)17-10-13-6-5-9-16(23)18(13)20(29)28(17)14-7-3-2-4-8-14;1-4-3-6-5(2)7-4;;/h3-13,15H,1-2H3,(H3,27,29,30,31);2-12H,1H3,(H3,24,25,26,27);3H,1-2H3;2*1H4/t15-;12-;;;/m00.../s1.

What are the key properties of 3-[(1S)-1-[(2-amino-5-bromopyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(5-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;2,5-dimethyl-1,3-thiazole;methane?

3-[(1S)-1-[(2-amino-5-bromopyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(5-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;2,5-dimethyl-1,3-thiazole;methane has a molecular weight of 1105.03 g/mol, XLogP of 13.61, 9 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S)-1-[(2-amino-5-bromopyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(5-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;2,5-dimethyl-1,3-thiazole;methane is sourced from PubChem (CID 158565800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).