3-[(1S)-1-aminoethyl]-8-chloro-2-(3-fluorophenyl)isoquinolin-1-one;3-[(1S)-1-aminoethyl]-2-(3-fluorophenyl)-8-pyridazin-4-ylisoquinolin-1-one;3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-pyridazin-4-ylisoquinolin-1-one;4-chloro-5-isocyanopyrimidin-2-amine;tributyl(pyridazin-4-yl)stannane

C85H83Cl2F3N20O3Sn — CID 159556540

About 3-[(1S)-1-aminoethyl]-8-chloro-2-(3-fluorophenyl)isoquinolin-1-one;3-[(1S)-1-aminoethyl]-2-(3-fluorophenyl)-8-pyridazin-4-ylisoquinolin-1-one;3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-pyridazin-4-ylisoquinolin-1-one;4-chloro-5-isocyanopyrimidin-2-amine;tributyl(pyridazin-4-yl)stannane

3-[(1S)-1-aminoethyl]-8-chloro-2-(3-fluorophenyl)isoquinolin-1-one;3-[(1S)-1-aminoethyl]-2-(3-fluorophenyl)-8-pyridazin-4-ylisoquinolin-1-one;3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-pyridazin-4-ylisoquinolin-1-one;4-chloro-5-isocyanopyrimidin-2-amine;tributyl(pyridazin-4-yl)stannane (PubChem CID 159556540) has the molecular formula C85H83Cl2F3N20O3Sn and a molecular weight of 1679.35 g/mol. Its IUPAC name is 3-[(1S)-1-aminoethyl]-8-chloro-2-(3-fluorophenyl)isoquinolin-1-one;3-[(1S)-1-aminoethyl]-2-(3-fluorophenyl)-8-pyridazin-4-ylisoquinolin-1-one;3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-pyridazin-4-ylisoquinolin-1-one;4-chloro-5-isocyanopyrimidin-2-amine;tributyl(pyridazin-4-yl)stannane.

Molecular Properties

• Compound Name: 3-[(1S)-1-aminoethyl]-8-chloro-2-(3-fluorophenyl)isoquinolin-1-one;3-[(1S)-1-aminoethyl]-2-(3-fluorophenyl)-8-pyridazin-4-ylisoquinolin-1-one;3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-pyridazin-4-ylisoquinolin-1-one;4-chloro-5-isocyanopyrimidin-2-amine;tributyl(pyridazin-4-yl)stannane
• PubChem CID: 159556540
• Molecular Formula: C85H83Cl2F3N20O3Sn
• Molecular Weight: 1679.35 g/mol
• Exact Mass: 1678.53
• IUPAC Name: 3-[(1S)-1-aminoethyl]-8-chloro-2-(3-fluorophenyl)isoquinolin-1-one;3-[(1S)-1-aminoethyl]-2-(3-fluorophenyl)-8-pyridazin-4-ylisoquinolin-1-one;3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-pyridazin-4-ylisoquinolin-1-one;4-chloro-5-isocyanopyrimidin-2-amine;tributyl(pyridazin-4-yl)stannane
• SMILES: CCCC[Sn](CCCC)(CCCC)c1ccnnc1.C[C@H](N)c1cc2cccc(-c3ccnnc3)c2c(=O)n1-c1cccc(F)c1.C[C@H](N)c1cc2cccc(Cl)c2c(=O)n1-c1cccc(F)c1.[C-]#[N+]c1cnc(N)nc1Cl.[C-]#[N+]c1cnc(N)nc1N[C@@H](C)c1cc2cccc(-c3ccnnc3)c2c(=O)n1-c1cccc(F)c1
• InChI: InChI=1S/C26H19FN8O.C21H17FN4O.C17H14ClFN2O.C5H3ClN4.C4H3N2.3C4H9.Sn/c1-15(33-24-21(29-2)14-30-26(28)34-24)22-11-16-5-3-8-20(17-9-10-31-32-13-17)23(16)25(36)35(22)19-7-4-6-18(27)12-19;1-13(23)19-10-14-4-2-7-18(15-8-9-24-25-12-15)20(14)21(27)26(19)17-6-3-5-16(22)11-17;1-10(20)15-8-11-4-2-7-14(18)16(11)17(22)21(15)13-6-3-5-12(19)9-13;1-8-3-2-9-5(7)10-4(3)6;1-2-4-6-5-3-1;3*1-3-4-2;/h3-15H,1H3,(H3,28,30,33,34);2-13H,23H2,1H3;2-10H,20H2,1H3;2H,(H2,7,9,10);1,3-4H;3*1,3-4H2,2H3;/t15-;13-;10-;;;;;;/m000....../s1
• InChIKey: MGBGHQQPXDYSKJ-JOZJTTLTSA-N
• XLogP: 17.89
• TPSA: 319.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 20
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1679.35
LogP ≤ 5	17.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-aminoethyl]-8-chloro-2-(3-fluorophenyl)isoquinolin-1-one;3-[(1S)-1-aminoethyl]-2-(3-fluorophenyl)-8-pyridazin-4-ylisoquinolin-1-one;3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-pyridazin-4-ylisoquinolin-1-one;4-chloro-5-isocyanopyrimidin-2-amine;tributyl(pyridazin-4-yl)stannane?

The IUPAC name of 3-[(1S)-1-aminoethyl]-8-chloro-2-(3-fluorophenyl)isoquinolin-1-one;3-[(1S)-1-aminoethyl]-2-(3-fluorophenyl)-8-pyridazin-4-ylisoquinolin-1-one;3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-pyridazin-4-ylisoquinolin-1-one;4-chloro-5-isocyanopyrimidin-2-amine;tributyl(pyridazin-4-yl)stannane (CID 159556540) is 3-[(1S)-1-aminoethyl]-8-chloro-2-(3-fluorophenyl)isoquinolin-1-one;3-[(1S)-1-aminoethyl]-2-(3-fluorophenyl)-8-pyridazin-4-ylisoquinolin-1-one;3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-pyridazin-4-ylisoquinolin-1-one;4-chloro-5-isocyanopyrimidin-2-amine;tributyl(pyridazin-4-yl)stannane.

What is the SMILES notation for 3-[(1S)-1-aminoethyl]-8-chloro-2-(3-fluorophenyl)isoquinolin-1-one;3-[(1S)-1-aminoethyl]-2-(3-fluorophenyl)-8-pyridazin-4-ylisoquinolin-1-one;3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-pyridazin-4-ylisoquinolin-1-one;4-chloro-5-isocyanopyrimidin-2-amine;tributyl(pyridazin-4-yl)stannane?

The canonical SMILES for 3-[(1S)-1-aminoethyl]-8-chloro-2-(3-fluorophenyl)isoquinolin-1-one;3-[(1S)-1-aminoethyl]-2-(3-fluorophenyl)-8-pyridazin-4-ylisoquinolin-1-one;3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-pyridazin-4-ylisoquinolin-1-one;4-chloro-5-isocyanopyrimidin-2-amine;tributyl(pyridazin-4-yl)stannane is CCCC[Sn](CCCC)(CCCC)c1ccnnc1.C[C@H](N)c1cc2cccc(-c3ccnnc3)c2c(=O)n1-c1cccc(F)c1.C[C@H](N)c1cc2cccc(Cl)c2c(=O)n1-c1cccc(F)c1.[C-]#[N+]c1cnc(N)nc1Cl.[C-]#[N+]c1cnc(N)nc1N[C@@H](C)c1cc2cccc(-c3ccnnc3)c2c(=O)n1-c1cccc(F)c1.

What is the InChIKey of 3-[(1S)-1-aminoethyl]-8-chloro-2-(3-fluorophenyl)isoquinolin-1-one;3-[(1S)-1-aminoethyl]-2-(3-fluorophenyl)-8-pyridazin-4-ylisoquinolin-1-one;3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-pyridazin-4-ylisoquinolin-1-one;4-chloro-5-isocyanopyrimidin-2-amine;tributyl(pyridazin-4-yl)stannane?

The InChIKey is MGBGHQQPXDYSKJ-JOZJTTLTSA-N. The full InChI is InChI=1S/C26H19FN8O.C21H17FN4O.C17H14ClFN2O.C5H3ClN4.C4H3N2.3C4H9.Sn/c1-15(33-24-21(29-2)14-30-26(28)34-24)22-11-16-5-3-8-20(17-9-10-31-32-13-17)23(16)25(36)35(22)19-7-4-6-18(27)12-19;1-13(23)19-10-14-4-2-7-18(15-8-9-24-25-12-15)20(14)21(27)26(19)17-6-3-5-16(22)11-17;1-10(20)15-8-11-4-2-7-14(18)16(11)17(22)21(15)13-6-3-5-12(19)9-13;1-8-3-2-9-5(7)10-4(3)6;1-2-4-6-5-3-1;3*1-3-4-2;/h3-15H,1H3,(H3,28,30,33,34);2-13H,23H2,1H3;2-10H,20H2,1H3;2H,(H2,7,9,10);1,3-4H;3*1,3-4H2,2H3;/t15-;13-;10-;;;;;;/m000....../s1.

What are the key properties of 3-[(1S)-1-aminoethyl]-8-chloro-2-(3-fluorophenyl)isoquinolin-1-one;3-[(1S)-1-aminoethyl]-2-(3-fluorophenyl)-8-pyridazin-4-ylisoquinolin-1-one;3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-pyridazin-4-ylisoquinolin-1-one;4-chloro-5-isocyanopyrimidin-2-amine;tributyl(pyridazin-4-yl)stannane?

3-[(1S)-1-aminoethyl]-8-chloro-2-(3-fluorophenyl)isoquinolin-1-one;3-[(1S)-1-aminoethyl]-2-(3-fluorophenyl)-8-pyridazin-4-ylisoquinolin-1-one;3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-pyridazin-4-ylisoquinolin-1-one;4-chloro-5-isocyanopyrimidin-2-amine;tributyl(pyridazin-4-yl)stannane has a molecular weight of 1679.35 g/mol, XLogP of 17.89, 20 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S)-1-aminoethyl]-8-chloro-2-(3-fluorophenyl)isoquinolin-1-one;3-[(1S)-1-aminoethyl]-2-(3-fluorophenyl)-8-pyridazin-4-ylisoquinolin-1-one;3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-pyridazin-4-ylisoquinolin-1-one;4-chloro-5-isocyanopyrimidin-2-amine;tributyl(pyridazin-4-yl)stannane is sourced from PubChem (CID 159556540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).