8-chloro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-2-phenylisoquinolin-1-one;(6-methyl-3-pyridinyl)boronic acid;8-(6-methyl-3-pyridinyl)-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-2-phenylisoquinolin-1-one;8-(6-methyl-3-pyridinyl)-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one

C94H87BClN21O7 — CID 158516164

About 8-chloro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-2-phenylisoquinolin-1-one;(6-methyl-3-pyridinyl)boronic acid;8-(6-methyl-3-pyridinyl)-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-2-phenylisoquinolin-1-one;8-(6-methyl-3-pyridinyl)-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one

8-chloro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-2-phenylisoquinolin-1-one;(6-methyl-3-pyridinyl)boronic acid;8-(6-methyl-3-pyridinyl)-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-2-phenylisoquinolin-1-one;8-(6-methyl-3-pyridinyl)-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one (PubChem CID 158516164) has the molecular formula C94H87BClN21O7 and a molecular weight of 1669.13 g/mol. Its IUPAC name is 8-chloro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-2-phenylisoquinolin-1-one;(6-methyl-3-pyridinyl)boronic acid;8-(6-methyl-3-pyridinyl)-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-2-phenylisoquinolin-1-one;8-(6-methyl-3-pyridinyl)-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one.

Molecular Properties

• Compound Name: 8-chloro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-2-phenylisoquinolin-1-one;(6-methyl-3-pyridinyl)boronic acid;8-(6-methyl-3-pyridinyl)-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-2-phenylisoquinolin-1-one;8-(6-methyl-3-pyridinyl)-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
• PubChem CID: 158516164
• Molecular Formula: C94H87BClN21O7
• Molecular Weight: 1669.13 g/mol
• Exact Mass: 1667.69
• IUPAC Name: 8-chloro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-2-phenylisoquinolin-1-one;(6-methyl-3-pyridinyl)boronic acid;8-(6-methyl-3-pyridinyl)-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-2-phenylisoquinolin-1-one;8-(6-methyl-3-pyridinyl)-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
• SMILES: C[C@H](Nc1ncnc2c1ncn2C1CCCCO1)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.Cc1ccc(-c2cccc3cc([C@H](C)Nc4ncnc5c4ncn5C4CCCCO4)n(-c4ccccc4)c(=O)c23)cn1.Cc1ccc(-c2cccc3cc([C@H](C)Nc4ncnc5nc[nH]c45)n(-c4ccccc4)c(=O)c23)cn1.Cc1ccc(B(O)O)cn1
• InChI: InChI=1S/C33H31N7O2.C28H23N7O.C27H25ClN6O2.C6H8BNO2/c1-21-14-15-24(18-34-21)26-12-8-9-23-17-27(40(33(41)29(23)26)25-10-4-3-5-11-25)22(2)38-31-30-32(36-19-35-31)39(20-37-30)28-13-6-7-16-42-28;1-17-11-12-20(14-29-17)22-10-6-7-19-13-23(35(28(36)24(19)22)21-8-4-3-5-9-21)18(2)34-27-25-26(31-15-30-25)32-16-33-27;1-17(32-25-24-26(30-15-29-25)33(16-31-24)22-12-5-6-13-36-22)21-14-18-8-7-11-20(28)23(18)27(35)34(21)19-9-3-2-4-10-19;1-5-2-3-6(4-8-5)7(9)10/h3-5,8-12,14-15,17-20,22,28H,6-7,13,16H2,1-2H3,(H,35,36,38);3-16,18H,1-2H3,(H2,30,31,32,33,34);2-4,7-11,14-17,22H,5-6,12-13H2,1H3,(H,29,30,32);2-4,9-10H,1H3/t22-,28?;18-;17-,22?;/m000./s1
• InChIKey: HLQNEMUIEZRCEI-VIHOGZEPSA-N
• XLogP: 16.30
• TPSA: 341.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 17
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1669.13
LogP ≤ 5	16.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-2-phenylisoquinolin-1-one;(6-methyl-3-pyridinyl)boronic acid;8-(6-methyl-3-pyridinyl)-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-2-phenylisoquinolin-1-one;8-(6-methyl-3-pyridinyl)-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?

The IUPAC name of 8-chloro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-2-phenylisoquinolin-1-one;(6-methyl-3-pyridinyl)boronic acid;8-(6-methyl-3-pyridinyl)-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-2-phenylisoquinolin-1-one;8-(6-methyl-3-pyridinyl)-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one (CID 158516164) is 8-chloro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-2-phenylisoquinolin-1-one;(6-methyl-3-pyridinyl)boronic acid;8-(6-methyl-3-pyridinyl)-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-2-phenylisoquinolin-1-one;8-(6-methyl-3-pyridinyl)-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one.

What is the SMILES notation for 8-chloro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-2-phenylisoquinolin-1-one;(6-methyl-3-pyridinyl)boronic acid;8-(6-methyl-3-pyridinyl)-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-2-phenylisoquinolin-1-one;8-(6-methyl-3-pyridinyl)-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?

The canonical SMILES for 8-chloro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-2-phenylisoquinolin-1-one;(6-methyl-3-pyridinyl)boronic acid;8-(6-methyl-3-pyridinyl)-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-2-phenylisoquinolin-1-one;8-(6-methyl-3-pyridinyl)-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one is C[C@H](Nc1ncnc2c1ncn2C1CCCCO1)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.Cc1ccc(-c2cccc3cc([C@H](C)Nc4ncnc5c4ncn5C4CCCCO4)n(-c4ccccc4)c(=O)c23)cn1.Cc1ccc(-c2cccc3cc([C@H](C)Nc4ncnc5nc[nH]c45)n(-c4ccccc4)c(=O)c23)cn1.Cc1ccc(B(O)O)cn1.

What is the InChIKey of 8-chloro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-2-phenylisoquinolin-1-one;(6-methyl-3-pyridinyl)boronic acid;8-(6-methyl-3-pyridinyl)-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-2-phenylisoquinolin-1-one;8-(6-methyl-3-pyridinyl)-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?

The InChIKey is HLQNEMUIEZRCEI-VIHOGZEPSA-N. The full InChI is InChI=1S/C33H31N7O2.C28H23N7O.C27H25ClN6O2.C6H8BNO2/c1-21-14-15-24(18-34-21)26-12-8-9-23-17-27(40(33(41)29(23)26)25-10-4-3-5-11-25)22(2)38-31-30-32(36-19-35-31)39(20-37-30)28-13-6-7-16-42-28;1-17-11-12-20(14-29-17)22-10-6-7-19-13-23(35(28(36)24(19)22)21-8-4-3-5-9-21)18(2)34-27-25-26(31-15-30-25)32-16-33-27;1-17(32-25-24-26(30-15-29-25)33(16-31-24)22-12-5-6-13-36-22)21-14-18-8-7-11-20(28)23(18)27(35)34(21)19-9-3-2-4-10-19;1-5-2-3-6(4-8-5)7(9)10/h3-5,8-12,14-15,17-20,22,28H,6-7,13,16H2,1-2H3,(H,35,36,38);3-16,18H,1-2H3,(H2,30,31,32,33,34);2-4,7-11,14-17,22H,5-6,12-13H2,1H3,(H,29,30,32);2-4,9-10H,1H3/t22-,28?;18-;17-,22?;/m000./s1.

What are the key properties of 8-chloro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-2-phenylisoquinolin-1-one;(6-methyl-3-pyridinyl)boronic acid;8-(6-methyl-3-pyridinyl)-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-2-phenylisoquinolin-1-one;8-(6-methyl-3-pyridinyl)-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?

8-chloro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-2-phenylisoquinolin-1-one;(6-methyl-3-pyridinyl)boronic acid;8-(6-methyl-3-pyridinyl)-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-2-phenylisoquinolin-1-one;8-(6-methyl-3-pyridinyl)-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one has a molecular weight of 1669.13 g/mol, XLogP of 16.30, 17 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-2-phenylisoquinolin-1-one;(6-methyl-3-pyridinyl)boronic acid;8-(6-methyl-3-pyridinyl)-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-2-phenylisoquinolin-1-one;8-(6-methyl-3-pyridinyl)-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one is sourced from PubChem (CID 158516164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).