2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyacetic acid;N-[(1S)-1-(1,8-dichloroisoquinolin-3-yl)ethyl]-7H-purin-6-amine;methyl 2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyacetate

C53H44Cl4N18O6 — CID 157494403

About 2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyacetic acid;N-[(1S)-1-(1,8-dichloroisoquinolin-3-yl)ethyl]-7H-purin-6-amine;methyl 2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyacetate

2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyacetic acid;N-[(1S)-1-(1,8-dichloroisoquinolin-3-yl)ethyl]-7H-purin-6-amine;methyl 2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyacetate (PubChem CID 157494403) has the molecular formula C53H44Cl4N18O6 and a molecular weight of 1170.87 g/mol. Its IUPAC name is 2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyacetic acid;N-[(1S)-1-(1,8-dichloroisoquinolin-3-yl)ethyl]-7H-purin-6-amine;methyl 2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyacetate.

Molecular Properties

• Compound Name: 2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyacetic acid;N-[(1S)-1-(1,8-dichloroisoquinolin-3-yl)ethyl]-7H-purin-6-amine;methyl 2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyacetate
• PubChem CID: 157494403
• Molecular Formula: C53H44Cl4N18O6
• Molecular Weight: 1170.87 g/mol
• Exact Mass: 1168.24
• IUPAC Name: 2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyacetic acid;N-[(1S)-1-(1,8-dichloroisoquinolin-3-yl)ethyl]-7H-purin-6-amine;methyl 2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyacetate
• SMILES: COC(=O)COc1nc([C@H](C)Nc2ncnc3nc[nH]c23)cc2cccc(Cl)c12.C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(Cl)n1.C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(OCC(=O)O)n1
• InChI: InChI=1S/C19H17ClN6O3.C18H15ClN6O3.C16H12Cl2N6/c1-10(25-18-16-17(22-8-21-16)23-9-24-18)13-6-11-4-3-5-12(20)15(11)19(26-13)29-7-14(27)28-2;1-9(24-17-15-16(21-7-20-15)22-8-23-17)12-5-10-3-2-4-11(19)14(10)18(25-12)28-6-13(26)27;1-8(23-16-13-15(20-6-19-13)21-7-22-16)11-5-9-3-2-4-10(17)12(9)14(18)24-11/h3-6,8-10H,7H2,1-2H3,(H2,21,22,23,24,25);2-5,7-9H,6H2,1H3,(H,26,27)(H2,20,21,22,23,24);2-8H,1H3,(H2,19,20,21,22,23)/t10-;9-;8-/m000/s1
• InChIKey: BXQPJZQIIYGIHN-UIQPWYRBSA-N
• XLogP: 10.85
• TPSA: 320.20 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1170.87
LogP ≤ 5	10.85
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyacetic acid;N-[(1S)-1-(1,8-dichloroisoquinolin-3-yl)ethyl]-7H-purin-6-amine;methyl 2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyacetate?

The IUPAC name of 2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyacetic acid;N-[(1S)-1-(1,8-dichloroisoquinolin-3-yl)ethyl]-7H-purin-6-amine;methyl 2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyacetate (CID 157494403) is 2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyacetic acid;N-[(1S)-1-(1,8-dichloroisoquinolin-3-yl)ethyl]-7H-purin-6-amine;methyl 2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyacetate.

What is the SMILES notation for 2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyacetic acid;N-[(1S)-1-(1,8-dichloroisoquinolin-3-yl)ethyl]-7H-purin-6-amine;methyl 2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyacetate?

The canonical SMILES for 2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyacetic acid;N-[(1S)-1-(1,8-dichloroisoquinolin-3-yl)ethyl]-7H-purin-6-amine;methyl 2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyacetate is COC(=O)COc1nc([C@H](C)Nc2ncnc3nc[nH]c23)cc2cccc(Cl)c12.C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(Cl)n1.C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(OCC(=O)O)n1.

What is the InChIKey of 2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyacetic acid;N-[(1S)-1-(1,8-dichloroisoquinolin-3-yl)ethyl]-7H-purin-6-amine;methyl 2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyacetate?

The InChIKey is BXQPJZQIIYGIHN-UIQPWYRBSA-N. The full InChI is InChI=1S/C19H17ClN6O3.C18H15ClN6O3.C16H12Cl2N6/c1-10(25-18-16-17(22-8-21-16)23-9-24-18)13-6-11-4-3-5-12(20)15(11)19(26-13)29-7-14(27)28-2;1-9(24-17-15-16(21-7-20-15)22-8-23-17)12-5-10-3-2-4-11(19)14(10)18(25-12)28-6-13(26)27;1-8(23-16-13-15(20-6-19-13)21-7-22-16)11-5-9-3-2-4-10(17)12(9)14(18)24-11/h3-6,8-10H,7H2,1-2H3,(H2,21,22,23,24,25);2-5,7-9H,6H2,1H3,(H,26,27)(H2,20,21,22,23,24);2-8H,1H3,(H2,19,20,21,22,23)/t10-;9-;8-/m000/s1.

What are the key properties of 2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyacetic acid;N-[(1S)-1-(1,8-dichloroisoquinolin-3-yl)ethyl]-7H-purin-6-amine;methyl 2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyacetate?

2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyacetic acid;N-[(1S)-1-(1,8-dichloroisoquinolin-3-yl)ethyl]-7H-purin-6-amine;methyl 2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyacetate has a molecular weight of 1170.87 g/mol, XLogP of 10.85, 15 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyacetic acid;N-[(1S)-1-(1,8-dichloroisoquinolin-3-yl)ethyl]-7H-purin-6-amine;methyl 2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyacetate is sourced from PubChem (CID 157494403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).