3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-amino-5-pyridin-3-ylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-amino-5-pyridin-3-ylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one;4-chloro-5-iodopyrimidin-2-amine;4-chloro-5-pyridin-3-ylpyrimidin-2-amine;(2-methyl-4-pyridinyl)boronic acid;pyridin-3-ylboronic acid

C99H87B2Cl4IN24O7 — CID 157375968

About 3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-amino-5-pyridin-3-ylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-amino-5-pyridin-3-ylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one;4-chloro-5-iodopyrimidin-2-amine;4-chloro-5-pyridin-3-ylpyrimidin-2-amine;(2-methyl-4-pyridinyl)boronic acid;pyridin-3-ylboronic acid

3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-amino-5-pyridin-3-ylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-amino-5-pyridin-3-ylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one;4-chloro-5-iodopyrimidin-2-amine;4-chloro-5-pyridin-3-ylpyrimidin-2-amine;(2-methyl-4-pyridinyl)boronic acid;pyridin-3-ylboronic acid (PubChem CID 157375968) has the molecular formula C99H87B2Cl4IN24O7 and a molecular weight of 2015.29 g/mol. Its IUPAC name is 3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-amino-5-pyridin-3-ylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-amino-5-pyridin-3-ylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one;4-chloro-5-iodopyrimidin-2-amine;4-chloro-5-pyridin-3-ylpyrimidin-2-amine;(2-methyl-4-pyridinyl)boronic acid;pyridin-3-ylboronic acid.

Molecular Properties

• Compound Name: 3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-amino-5-pyridin-3-ylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-amino-5-pyridin-3-ylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one;4-chloro-5-iodopyrimidin-2-amine;4-chloro-5-pyridin-3-ylpyrimidin-2-amine;(2-methyl-4-pyridinyl)boronic acid;pyridin-3-ylboronic acid
• PubChem CID: 157375968
• Molecular Formula: C99H87B2Cl4IN24O7
• Molecular Weight: 2015.29 g/mol
• Exact Mass: 2012.52
• IUPAC Name: 3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-amino-5-pyridin-3-ylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-amino-5-pyridin-3-ylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one;4-chloro-5-iodopyrimidin-2-amine;4-chloro-5-pyridin-3-ylpyrimidin-2-amine;(2-methyl-4-pyridinyl)boronic acid;pyridin-3-ylboronic acid
• SMILES: C[C@H](N)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.C[C@H](Nc1nc(N)ncc1-c1cccnc1)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.Cc1cc(-c2cccc3cc([C@H](C)Nc4nc(N)ncc4-c4cccnc4)n(-c4ccccc4)c(=O)c23)ccn1.Cc1cc(B(O)O)ccn1.Nc1ncc(-c2cccnc2)c(Cl)n1.Nc1ncc(I)c(Cl)n1.OB(O)c1cccnc1
• InChI: InChI=1S/C32H27N7O.C26H21ClN6O.C17H15ClN2O.C9H7ClN4.C6H8BNO2.C5H6BNO2.C4H3ClIN3/c1-20-16-22(13-15-35-20)26-12-6-8-23-17-28(39(31(40)29(23)26)25-10-4-3-5-11-25)21(2)37-30-27(19-36-32(33)38-30)24-9-7-14-34-18-24;1-16(31-24-20(15-30-26(28)32-24)18-8-6-12-29-14-18)22-13-17-7-5-11-21(27)23(17)25(34)33(22)19-9-3-2-4-10-19;1-11(19)15-10-12-6-5-9-14(18)16(12)17(21)20(15)13-7-3-2-4-8-13;10-8-7(5-13-9(11)14-8)6-2-1-3-12-4-6;1-5-4-6(7(9)10)2-3-8-5;8-6(9)5-2-1-3-7-4-5;5-3-2(6)1-8-4(7)9-3/h3-19,21H,1-2H3,(H3,33,36,37,38);2-16H,1H3,(H3,28,30,31,32);2-11H,19H2,1H3;1-5H,(H2,11,13,14);2-4,9-10H,1H3;1-4,8-9H;1H,(H2,7,8,9)/t21-;16-;11-;;;;/m000..../s1
• InChIKey: BKIGMSOLCORWIG-KEONNUHTSA-N
• XLogP: 15.81
• TPSA: 481.54 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 31
• Rotatable Bonds: 16
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2015.29
LogP ≤ 5	15.81
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-amino-5-pyridin-3-ylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-amino-5-pyridin-3-ylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one;4-chloro-5-iodopyrimidin-2-amine;4-chloro-5-pyridin-3-ylpyrimidin-2-amine;(2-methyl-4-pyridinyl)boronic acid;pyridin-3-ylboronic acid?

The IUPAC name of 3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-amino-5-pyridin-3-ylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-amino-5-pyridin-3-ylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one;4-chloro-5-iodopyrimidin-2-amine;4-chloro-5-pyridin-3-ylpyrimidin-2-amine;(2-methyl-4-pyridinyl)boronic acid;pyridin-3-ylboronic acid (CID 157375968) is 3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-amino-5-pyridin-3-ylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-amino-5-pyridin-3-ylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one;4-chloro-5-iodopyrimidin-2-amine;4-chloro-5-pyridin-3-ylpyrimidin-2-amine;(2-methyl-4-pyridinyl)boronic acid;pyridin-3-ylboronic acid.

What is the SMILES notation for 3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-amino-5-pyridin-3-ylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-amino-5-pyridin-3-ylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one;4-chloro-5-iodopyrimidin-2-amine;4-chloro-5-pyridin-3-ylpyrimidin-2-amine;(2-methyl-4-pyridinyl)boronic acid;pyridin-3-ylboronic acid?

The canonical SMILES for 3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-amino-5-pyridin-3-ylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-amino-5-pyridin-3-ylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one;4-chloro-5-iodopyrimidin-2-amine;4-chloro-5-pyridin-3-ylpyrimidin-2-amine;(2-methyl-4-pyridinyl)boronic acid;pyridin-3-ylboronic acid is C[C@H](N)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.C[C@H](Nc1nc(N)ncc1-c1cccnc1)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.Cc1cc(-c2cccc3cc([C@H](C)Nc4nc(N)ncc4-c4cccnc4)n(-c4ccccc4)c(=O)c23)ccn1.Cc1cc(B(O)O)ccn1.Nc1ncc(-c2cccnc2)c(Cl)n1.Nc1ncc(I)c(Cl)n1.OB(O)c1cccnc1.

What is the InChIKey of 3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-amino-5-pyridin-3-ylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-amino-5-pyridin-3-ylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one;4-chloro-5-iodopyrimidin-2-amine;4-chloro-5-pyridin-3-ylpyrimidin-2-amine;(2-methyl-4-pyridinyl)boronic acid;pyridin-3-ylboronic acid?

The InChIKey is BKIGMSOLCORWIG-KEONNUHTSA-N. The full InChI is InChI=1S/C32H27N7O.C26H21ClN6O.C17H15ClN2O.C9H7ClN4.C6H8BNO2.C5H6BNO2.C4H3ClIN3/c1-20-16-22(13-15-35-20)26-12-6-8-23-17-28(39(31(40)29(23)26)25-10-4-3-5-11-25)21(2)37-30-27(19-36-32(33)38-30)24-9-7-14-34-18-24;1-16(31-24-20(15-30-26(28)32-24)18-8-6-12-29-14-18)22-13-17-7-5-11-21(27)23(17)25(34)33(22)19-9-3-2-4-10-19;1-11(19)15-10-12-6-5-9-14(18)16(12)17(21)20(15)13-7-3-2-4-8-13;10-8-7(5-13-9(11)14-8)6-2-1-3-12-4-6;1-5-4-6(7(9)10)2-3-8-5;8-6(9)5-2-1-3-7-4-5;5-3-2(6)1-8-4(7)9-3/h3-19,21H,1-2H3,(H3,33,36,37,38);2-16H,1H3,(H3,28,30,31,32);2-11H,19H2,1H3;1-5H,(H2,11,13,14);2-4,9-10H,1H3;1-4,8-9H;1H,(H2,7,8,9)/t21-;16-;11-;;;;/m000..../s1.

What are the key properties of 3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-amino-5-pyridin-3-ylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-amino-5-pyridin-3-ylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one;4-chloro-5-iodopyrimidin-2-amine;4-chloro-5-pyridin-3-ylpyrimidin-2-amine;(2-methyl-4-pyridinyl)boronic acid;pyridin-3-ylboronic acid?

3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-amino-5-pyridin-3-ylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-amino-5-pyridin-3-ylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one;4-chloro-5-iodopyrimidin-2-amine;4-chloro-5-pyridin-3-ylpyrimidin-2-amine;(2-methyl-4-pyridinyl)boronic acid;pyridin-3-ylboronic acid has a molecular weight of 2015.29 g/mol, XLogP of 15.81, 16 rotatable bonds, 11 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-amino-5-pyridin-3-ylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-amino-5-pyridin-3-ylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one;4-chloro-5-iodopyrimidin-2-amine;4-chloro-5-pyridin-3-ylpyrimidin-2-amine;(2-methyl-4-pyridinyl)boronic acid;pyridin-3-ylboronic acid is sourced from PubChem (CID 157375968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).