3-[(1S)-1-[(2-amino-5-bromopyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-amino-5-thiophen-3-ylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;tributyl(thiophen-3-yl)stannane

C62H67BrCl2N10O2S2Sn — CID 162226705

About 3-[(1S)-1-[(2-amino-5-bromopyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-amino-5-thiophen-3-ylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;tributyl(thiophen-3-yl)stannane

3-[(1S)-1-[(2-amino-5-bromopyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-amino-5-thiophen-3-ylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;tributyl(thiophen-3-yl)stannane (PubChem CID 162226705) has the molecular formula C62H67BrCl2N10O2S2Sn and a molecular weight of 1317.94 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-thiophen-3-ylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;tributyl(thiophen-3-yl)stannane.

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-thiophen-3-ylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;tributyl(thiophen-3-yl)stannane
• PubChem CID: 162226705
• Molecular Formula: C62H67BrCl2N10O2S2Sn
• Molecular Weight: 1317.94 g/mol
• Exact Mass: 1316.25
• 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-thiophen-3-ylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;tributyl(thiophen-3-yl)stannane
• SMILES: CCCC[Sn](CCCC)(CCCC)c1ccsc1.C[C@H](Nc1nc(N)ncc1-c1ccsc1)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.C[C@H](Nc1nc(N)ncc1Br)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C25H20ClN5OS.C21H17BrClN5O.C4H3S.3C4H9.Sn/c1-15(29-23-19(13-28-25(27)30-23)17-10-11-33-14-17)21-12-16-6-5-9-20(26)22(16)24(32)31(21)18-7-3-2-4-8-18;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;1-2-4-5-3-1;3*1-3-4-2;/h2-15H,1H3,(H3,27,28,29,30);2-12H,1H3,(H3,24,25,26,27);1,3-4H;3*1,3-4H2,2H3;/t15-;12-;;;;;/m00...../s1
• InChIKey: ZUWBGEJFFRJKAI-BUQPVIIBSA-N
• XLogP: 16.67
• TPSA: 171.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1317.94
LogP ≤ 5	16.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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-thiophen-3-ylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;tributyl(thiophen-3-yl)stannane?

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-thiophen-3-ylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;tributyl(thiophen-3-yl)stannane (CID 162226705) is 3-[(1S)-1-[(2-amino-5-bromopyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-amino-5-thiophen-3-ylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;tributyl(thiophen-3-yl)stannane.

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-thiophen-3-ylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;tributyl(thiophen-3-yl)stannane?

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-thiophen-3-ylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;tributyl(thiophen-3-yl)stannane is CCCC[Sn](CCCC)(CCCC)c1ccsc1.C[C@H](Nc1nc(N)ncc1-c1ccsc1)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.C[C@H](Nc1nc(N)ncc1Br)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.

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-thiophen-3-ylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;tributyl(thiophen-3-yl)stannane?

The InChIKey is ZUWBGEJFFRJKAI-BUQPVIIBSA-N. The full InChI is InChI=1S/C25H20ClN5OS.C21H17BrClN5O.C4H3S.3C4H9.Sn/c1-15(29-23-19(13-28-25(27)30-23)17-10-11-33-14-17)21-12-16-6-5-9-20(26)22(16)24(32)31(21)18-7-3-2-4-8-18;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;1-2-4-5-3-1;3*1-3-4-2;/h2-15H,1H3,(H3,27,28,29,30);2-12H,1H3,(H3,24,25,26,27);1,3-4H;3*1,3-4H2,2H3;/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-thiophen-3-ylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;tributyl(thiophen-3-yl)stannane?

3-[(1S)-1-[(2-amino-5-bromopyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-amino-5-thiophen-3-ylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;tributyl(thiophen-3-yl)stannane has a molecular weight of 1317.94 g/mol, XLogP of 16.67, 19 rotatable bonds, 4 hydrogen bond donors, and 14 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-thiophen-3-ylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;tributyl(thiophen-3-yl)stannane is sourced from PubChem (CID 162226705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).