6-chloro-9-(oxan-2-yl)purine;(2-fluoro-3-pyridinyl)boronic acid;bis(6-(2-fluoro-3-pyridinyl)-9-(oxan-2-yl)purine);6-methyl-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine

C62H58BClF6N18O6 — CID 157462689

About 6-chloro-9-(oxan-2-yl)purine;(2-fluoro-3-pyridinyl)boronic acid;bis(6-(2-fluoro-3-pyridinyl)-9-(oxan-2-yl)purine);6-methyl-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine

6-chloro-9-(oxan-2-yl)purine;(2-fluoro-3-pyridinyl)boronic acid;bis(6-(2-fluoro-3-pyridinyl)-9-(oxan-2-yl)purine);6-methyl-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine (PubChem CID 157462689) has the molecular formula C62H58BClF6N18O6 and a molecular weight of 1311.52 g/mol. Its IUPAC name is 6-chloro-9-(oxan-2-yl)purine;(2-fluoro-3-pyridinyl)boronic acid;bis(6-(2-fluoro-3-pyridinyl)-9-(oxan-2-yl)purine);6-methyl-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine.

Molecular Properties

• Compound Name: 6-chloro-9-(oxan-2-yl)purine;(2-fluoro-3-pyridinyl)boronic acid;bis(6-(2-fluoro-3-pyridinyl)-9-(oxan-2-yl)purine);6-methyl-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine
• PubChem CID: 157462689
• Molecular Formula: C62H58BClF6N18O6
• Molecular Weight: 1311.52 g/mol
• Exact Mass: 1310.45
• IUPAC Name: 6-chloro-9-(oxan-2-yl)purine;(2-fluoro-3-pyridinyl)boronic acid;bis(6-(2-fluoro-3-pyridinyl)-9-(oxan-2-yl)purine);6-methyl-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine
• SMILES: Cc1ccc2c(Nc3cccc(OC(F)(F)F)c3)nccc2c1N.Clc1ncnc2c1ncn2C1CCCCO1.Fc1ncccc1-c1ncnc2c1ncn2C1CCCCO1.Fc1ncccc1-c1ncnc2c1ncn2C1CCCCO1.OB(O)c1cccnc1F
• InChI: InChI=1S/C17H14F3N3O.2C15H14FN5O.C10H11ClN4O.C5H5BFNO2/c1-10-5-6-14-13(15(10)21)7-8-22-16(14)23-11-3-2-4-12(9-11)24-17(18,19)20;2*16-14-10(4-3-6-17-14)12-13-15(19-8-18-12)21(9-20-13)11-5-1-2-7-22-11;11-9-8-10(13-5-12-9)15(6-14-8)7-3-1-2-4-16-7;7-5-4(6(9)10)2-1-3-8-5/h2-9H,21H2,1H3,(H,22,23);2*3-4,6,8-9,11H,1-2,5,7H2;5-7H,1-4H2;1-3,9-10H
• InChIKey: BUCPREMYNDGFNX-UHFFFAOYSA-N
• XLogP: 11.30
• TPSA: 297.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 9
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1311.52
LogP ≤ 5	11.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-9-(oxan-2-yl)purine;(2-fluoro-3-pyridinyl)boronic acid;bis(6-(2-fluoro-3-pyridinyl)-9-(oxan-2-yl)purine);6-methyl-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine?

The IUPAC name of 6-chloro-9-(oxan-2-yl)purine;(2-fluoro-3-pyridinyl)boronic acid;bis(6-(2-fluoro-3-pyridinyl)-9-(oxan-2-yl)purine);6-methyl-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine (CID 157462689) is 6-chloro-9-(oxan-2-yl)purine;(2-fluoro-3-pyridinyl)boronic acid;bis(6-(2-fluoro-3-pyridinyl)-9-(oxan-2-yl)purine);6-methyl-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine.

What is the SMILES notation for 6-chloro-9-(oxan-2-yl)purine;(2-fluoro-3-pyridinyl)boronic acid;bis(6-(2-fluoro-3-pyridinyl)-9-(oxan-2-yl)purine);6-methyl-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine?

The canonical SMILES for 6-chloro-9-(oxan-2-yl)purine;(2-fluoro-3-pyridinyl)boronic acid;bis(6-(2-fluoro-3-pyridinyl)-9-(oxan-2-yl)purine);6-methyl-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine is Cc1ccc2c(Nc3cccc(OC(F)(F)F)c3)nccc2c1N.Clc1ncnc2c1ncn2C1CCCCO1.Fc1ncccc1-c1ncnc2c1ncn2C1CCCCO1.Fc1ncccc1-c1ncnc2c1ncn2C1CCCCO1.OB(O)c1cccnc1F.

What is the InChIKey of 6-chloro-9-(oxan-2-yl)purine;(2-fluoro-3-pyridinyl)boronic acid;bis(6-(2-fluoro-3-pyridinyl)-9-(oxan-2-yl)purine);6-methyl-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine?

The InChIKey is BUCPREMYNDGFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O.2C15H14FN5O.C10H11ClN4O.C5H5BFNO2/c1-10-5-6-14-13(15(10)21)7-8-22-16(14)23-11-3-2-4-12(9-11)24-17(18,19)20;2*16-14-10(4-3-6-17-14)12-13-15(19-8-18-12)21(9-20-13)11-5-1-2-7-22-11;11-9-8-10(13-5-12-9)15(6-14-8)7-3-1-2-4-16-7;7-5-4(6(9)10)2-1-3-8-5/h2-9H,21H2,1H3,(H,22,23);2*3-4,6,8-9,11H,1-2,5,7H2;5-7H,1-4H2;1-3,9-10H.

What are the key properties of 6-chloro-9-(oxan-2-yl)purine;(2-fluoro-3-pyridinyl)boronic acid;bis(6-(2-fluoro-3-pyridinyl)-9-(oxan-2-yl)purine);6-methyl-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine?

6-chloro-9-(oxan-2-yl)purine;(2-fluoro-3-pyridinyl)boronic acid;bis(6-(2-fluoro-3-pyridinyl)-9-(oxan-2-yl)purine);6-methyl-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine has a molecular weight of 1311.52 g/mol, XLogP of 11.30, 9 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-9-(oxan-2-yl)purine;(2-fluoro-3-pyridinyl)boronic acid;bis(6-(2-fluoro-3-pyridinyl)-9-(oxan-2-yl)purine);6-methyl-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine is sourced from PubChem (CID 157462689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).