8-chloro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-2-phenylisoquinolin-1-one;(2-methoxypyrimidin-5-yl)boronic acid;8-(2-methoxypyrimidin-5-yl)-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-2-phenylisoquinolin-1-one;8-(2-methoxypyrimidin-5-yl)-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one

C91H84BClN24O10 — CID 157204720

About 8-chloro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-2-phenylisoquinolin-1-one;(2-methoxypyrimidin-5-yl)boronic acid;8-(2-methoxypyrimidin-5-yl)-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-2-phenylisoquinolin-1-one;8-(2-methoxypyrimidin-5-yl)-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;(2-methoxypyrimidin-5-yl)boronic acid;8-(2-methoxypyrimidin-5-yl)-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-2-phenylisoquinolin-1-one;8-(2-methoxypyrimidin-5-yl)-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one (PubChem CID 157204720) has the molecular formula C91H84BClN24O10 and a molecular weight of 1720.10 g/mol. Its IUPAC name is 8-chloro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-2-phenylisoquinolin-1-one;(2-methoxypyrimidin-5-yl)boronic acid;8-(2-methoxypyrimidin-5-yl)-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-2-phenylisoquinolin-1-one;8-(2-methoxypyrimidin-5-yl)-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;(2-methoxypyrimidin-5-yl)boronic acid;8-(2-methoxypyrimidin-5-yl)-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-2-phenylisoquinolin-1-one;8-(2-methoxypyrimidin-5-yl)-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
• PubChem CID: 157204720
• Molecular Formula: C91H84BClN24O10
• Molecular Weight: 1720.10 g/mol
• Exact Mass: 1718.66
• IUPAC Name: 8-chloro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-2-phenylisoquinolin-1-one;(2-methoxypyrimidin-5-yl)boronic acid;8-(2-methoxypyrimidin-5-yl)-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-2-phenylisoquinolin-1-one;8-(2-methoxypyrimidin-5-yl)-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
• SMILES: COc1ncc(-c2cccc3cc([C@H](C)Nc4ncnc5c4ncn5C4CCCCO4)n(-c4ccccc4)c(=O)c23)cn1.COc1ncc(-c2cccc3cc([C@H](C)Nc4ncnc5nc[nH]c45)n(-c4ccccc4)c(=O)c23)cn1.COc1ncc(B(O)O)cn1.C[C@H](Nc1ncnc2c1ncn2C1CCCCO1)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C32H30N8O3.C27H25ClN6O2.C27H22N8O2.C5H7BN2O3/c1-20(38-29-28-30(36-18-35-29)39(19-37-28)26-13-6-7-14-43-26)25-15-21-9-8-12-24(22-16-33-32(42-2)34-17-22)27(21)31(41)40(25)23-10-4-3-5-11-23;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;1-16(34-25-23-24(31-14-30-23)32-15-33-25)21-11-17-7-6-10-20(18-12-28-27(37-2)29-13-18)22(17)26(36)35(21)19-8-4-3-5-9-19;1-11-5-7-2-4(3-8-5)6(9)10/h3-5,8-12,15-20,26H,6-7,13-14H2,1-2H3,(H,35,36,38);2-4,7-11,14-17,22H,5-6,12-13H2,1H3,(H,29,30,32);3-16H,1-2H3,(H2,30,31,32,33,34);2-3,9-10H,1H3/t20-,26?;17-,22?;16-;/m000./s1
• InChIKey: ARFHUGVRHGDJHZ-DHQRJSCISA-N
• XLogP: 13.58
• TPSA: 407.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 33
• Rotatable Bonds: 20
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1720.10
LogP ≤ 5	13.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	33

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;(2-methoxypyrimidin-5-yl)boronic acid;8-(2-methoxypyrimidin-5-yl)-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-2-phenylisoquinolin-1-one;8-(2-methoxypyrimidin-5-yl)-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;(2-methoxypyrimidin-5-yl)boronic acid;8-(2-methoxypyrimidin-5-yl)-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-2-phenylisoquinolin-1-one;8-(2-methoxypyrimidin-5-yl)-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one (CID 157204720) is 8-chloro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-2-phenylisoquinolin-1-one;(2-methoxypyrimidin-5-yl)boronic acid;8-(2-methoxypyrimidin-5-yl)-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-2-phenylisoquinolin-1-one;8-(2-methoxypyrimidin-5-yl)-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;(2-methoxypyrimidin-5-yl)boronic acid;8-(2-methoxypyrimidin-5-yl)-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-2-phenylisoquinolin-1-one;8-(2-methoxypyrimidin-5-yl)-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;(2-methoxypyrimidin-5-yl)boronic acid;8-(2-methoxypyrimidin-5-yl)-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-2-phenylisoquinolin-1-one;8-(2-methoxypyrimidin-5-yl)-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one is COc1ncc(-c2cccc3cc([C@H](C)Nc4ncnc5c4ncn5C4CCCCO4)n(-c4ccccc4)c(=O)c23)cn1.COc1ncc(-c2cccc3cc([C@H](C)Nc4ncnc5nc[nH]c45)n(-c4ccccc4)c(=O)c23)cn1.COc1ncc(B(O)O)cn1.C[C@H](Nc1ncnc2c1ncn2C1CCCCO1)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 8-chloro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-2-phenylisoquinolin-1-one;(2-methoxypyrimidin-5-yl)boronic acid;8-(2-methoxypyrimidin-5-yl)-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-2-phenylisoquinolin-1-one;8-(2-methoxypyrimidin-5-yl)-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?

The InChIKey is ARFHUGVRHGDJHZ-DHQRJSCISA-N. The full InChI is InChI=1S/C32H30N8O3.C27H25ClN6O2.C27H22N8O2.C5H7BN2O3/c1-20(38-29-28-30(36-18-35-29)39(19-37-28)26-13-6-7-14-43-26)25-15-21-9-8-12-24(22-16-33-32(42-2)34-17-22)27(21)31(41)40(25)23-10-4-3-5-11-23;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;1-16(34-25-23-24(31-14-30-23)32-15-33-25)21-11-17-7-6-10-20(18-12-28-27(37-2)29-13-18)22(17)26(36)35(21)19-8-4-3-5-9-19;1-11-5-7-2-4(3-8-5)6(9)10/h3-5,8-12,15-20,26H,6-7,13-14H2,1-2H3,(H,35,36,38);2-4,7-11,14-17,22H,5-6,12-13H2,1H3,(H,29,30,32);3-16H,1-2H3,(H2,30,31,32,33,34);2-3,9-10H,1H3/t20-,26?;17-,22?;16-;/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;(2-methoxypyrimidin-5-yl)boronic acid;8-(2-methoxypyrimidin-5-yl)-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-2-phenylisoquinolin-1-one;8-(2-methoxypyrimidin-5-yl)-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;(2-methoxypyrimidin-5-yl)boronic acid;8-(2-methoxypyrimidin-5-yl)-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-2-phenylisoquinolin-1-one;8-(2-methoxypyrimidin-5-yl)-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one has a molecular weight of 1720.10 g/mol, XLogP of 13.58, 20 rotatable bonds, 6 hydrogen bond donors, and 33 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;(2-methoxypyrimidin-5-yl)boronic acid;8-(2-methoxypyrimidin-5-yl)-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-2-phenylisoquinolin-1-one;8-(2-methoxypyrimidin-5-yl)-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one is sourced from PubChem (CID 157204720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).