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

C64H69BrCl2N12O2Sn — CID 158469308

About 3-[(1S)-1-[(2-amino-5-bromopyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-amino-5-pyridin-2-ylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;tributyl(pyridin-2-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-pyridin-2-ylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;tributyl(pyridin-2-yl)stannane (PubChem CID 158469308) has the molecular formula C64H69BrCl2N12O2Sn and a molecular weight of 1307.86 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-pyridin-2-ylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;tributyl(pyridin-2-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-pyridin-2-ylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;tributyl(pyridin-2-yl)stannane
• PubChem CID: 158469308
• Molecular Formula: C64H69BrCl2N12O2Sn
• Molecular Weight: 1307.86 g/mol
• Exact Mass: 1306.32
• 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-pyridin-2-ylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;tributyl(pyridin-2-yl)stannane
• SMILES: CCCC[Sn](CCCC)(CCCC)c1ccccn1.C[C@H](Nc1nc(N)ncc1-c1ccccn1)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.C[C@H](Nc1nc(N)ncc1Br)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C26H21ClN6O.C21H17BrClN5O.C5H4N.3C4H9.Sn/c1-16(31-24-19(15-30-26(28)32-24)21-12-5-6-13-29-21)22-14-17-8-7-11-20(27)23(17)25(34)33(22)18-9-3-2-4-10-18;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;1-2-4-6-5-3-1;3*1-3-4-2;/h2-16H,1H3,(H3,28,30,31,32);2-12H,1H3,(H3,24,25,26,27);1-4H;3*1,3-4H2,2H3;/t16-;12-;;;;;/m00...../s1
• InChIKey: HGDPGPTVQJXNPP-HEKOXVQISA-N
• XLogP: 15.34
• TPSA: 197.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1307.86
LogP ≤ 5	15.34
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-pyridin-2-ylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;tributyl(pyridin-2-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-pyridin-2-ylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;tributyl(pyridin-2-yl)stannane (CID 158469308) is 3-[(1S)-1-[(2-amino-5-bromopyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-amino-5-pyridin-2-ylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;tributyl(pyridin-2-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-pyridin-2-ylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;tributyl(pyridin-2-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-pyridin-2-ylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;tributyl(pyridin-2-yl)stannane is CCCC[Sn](CCCC)(CCCC)c1ccccn1.C[C@H](Nc1nc(N)ncc1-c1ccccn1)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-pyridin-2-ylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;tributyl(pyridin-2-yl)stannane?

The InChIKey is HGDPGPTVQJXNPP-HEKOXVQISA-N. The full InChI is InChI=1S/C26H21ClN6O.C21H17BrClN5O.C5H4N.3C4H9.Sn/c1-16(31-24-19(15-30-26(28)32-24)21-12-5-6-13-29-21)22-14-17-8-7-11-20(27)23(17)25(34)33(22)18-9-3-2-4-10-18;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;1-2-4-6-5-3-1;3*1-3-4-2;/h2-16H,1H3,(H3,28,30,31,32);2-12H,1H3,(H3,24,25,26,27);1-4H;3*1,3-4H2,2H3;/t16-;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-pyridin-2-ylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;tributyl(pyridin-2-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-pyridin-2-ylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;tributyl(pyridin-2-yl)stannane has a molecular weight of 1307.86 g/mol, XLogP of 15.34, 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-pyridin-2-ylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;tributyl(pyridin-2-yl)stannane is sourced from PubChem (CID 158469308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).