4-[[2,4-dichloro-5-[2-chloro-9-(oxan-2-yl)purin-6-yl]phenoxy]methyl]benzaldehyde;N-[[4-[[2,4-dichloro-5-(2-chloro-7H-purin-6-yl)phenoxy]methyl]phenyl]methyl]-N-ethylethanamine;4-[(2,4-dichloro-5-iodophenoxy)methyl]benzaldehyde

C61H50Cl8IN9O6 — CID 159423609

About 4-[[2,4-dichloro-5-[2-chloro-9-(oxan-2-yl)purin-6-yl]phenoxy]methyl]benzaldehyde;N-[[4-[[2,4-dichloro-5-(2-chloro-7H-purin-6-yl)phenoxy]methyl]phenyl]methyl]-N-ethylethanamine;4-[(2,4-dichloro-5-iodophenoxy)methyl]benzaldehyde

4-[[2,4-dichloro-5-[2-chloro-9-(oxan-2-yl)purin-6-yl]phenoxy]methyl]benzaldehyde;N-[[4-[[2,4-dichloro-5-(2-chloro-7H-purin-6-yl)phenoxy]methyl]phenyl]methyl]-N-ethylethanamine;4-[(2,4-dichloro-5-iodophenoxy)methyl]benzaldehyde (PubChem CID 159423609) has the molecular formula C61H50Cl8IN9O6 and a molecular weight of 1415.66 g/mol. Its IUPAC name is 4-[[2,4-dichloro-5-[2-chloro-9-(oxan-2-yl)purin-6-yl]phenoxy]methyl]benzaldehyde;N-[[4-[[2,4-dichloro-5-(2-chloro-7H-purin-6-yl)phenoxy]methyl]phenyl]methyl]-N-ethylethanamine;4-[(2,4-dichloro-5-iodophenoxy)methyl]benzaldehyde.

Molecular Properties

• Compound Name: 4-[[2,4-dichloro-5-[2-chloro-9-(oxan-2-yl)purin-6-yl]phenoxy]methyl]benzaldehyde;N-[[4-[[2,4-dichloro-5-(2-chloro-7H-purin-6-yl)phenoxy]methyl]phenyl]methyl]-N-ethylethanamine;4-[(2,4-dichloro-5-iodophenoxy)methyl]benzaldehyde
• PubChem CID: 159423609
• Molecular Formula: C61H50Cl8IN9O6
• Molecular Weight: 1415.66 g/mol
• Exact Mass: 1411.04
• IUPAC Name: 4-[[2,4-dichloro-5-[2-chloro-9-(oxan-2-yl)purin-6-yl]phenoxy]methyl]benzaldehyde;N-[[4-[[2,4-dichloro-5-(2-chloro-7H-purin-6-yl)phenoxy]methyl]phenyl]methyl]-N-ethylethanamine;4-[(2,4-dichloro-5-iodophenoxy)methyl]benzaldehyde
• SMILES: CCN(CC)Cc1ccc(COc2cc(-c3nc(Cl)nc4nc[nH]c34)c(Cl)cc2Cl)cc1.O=Cc1ccc(COc2cc(-c3nc(Cl)nc4c3ncn4C3CCCCO3)c(Cl)cc2Cl)cc1.O=Cc1ccc(COc2cc(I)c(Cl)cc2Cl)cc1
• InChI: InChI=1S/C24H19Cl3N4O3.C23H22Cl3N5O.C14H9Cl2IO2/c25-17-10-18(26)19(34-12-15-6-4-14(11-32)5-7-15)9-16(17)21-22-23(30-24(27)29-21)31(13-28-22)20-3-1-2-8-33-20;1-3-31(4-2)11-14-5-7-15(8-6-14)12-32-19-9-16(17(24)10-18(19)25)20-21-22(28-13-27-21)30-23(26)29-20;15-11-5-12(16)14(6-13(11)17)19-8-10-3-1-9(7-18)2-4-10/h4-7,9-11,13,20H,1-3,8,12H2;5-10,13H,3-4,11-12H2,1-2H3,(H,27,28,29,30);1-7H,8H2
• InChIKey: LQBITUAUINTPEG-UHFFFAOYSA-N
• XLogP: 17.93
• TPSA: 172.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1415.66
LogP ≤ 5	17.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2,4-dichloro-5-[2-chloro-9-(oxan-2-yl)purin-6-yl]phenoxy]methyl]benzaldehyde;N-[[4-[[2,4-dichloro-5-(2-chloro-7H-purin-6-yl)phenoxy]methyl]phenyl]methyl]-N-ethylethanamine;4-[(2,4-dichloro-5-iodophenoxy)methyl]benzaldehyde?

The IUPAC name of 4-[[2,4-dichloro-5-[2-chloro-9-(oxan-2-yl)purin-6-yl]phenoxy]methyl]benzaldehyde;N-[[4-[[2,4-dichloro-5-(2-chloro-7H-purin-6-yl)phenoxy]methyl]phenyl]methyl]-N-ethylethanamine;4-[(2,4-dichloro-5-iodophenoxy)methyl]benzaldehyde (CID 159423609) is 4-[[2,4-dichloro-5-[2-chloro-9-(oxan-2-yl)purin-6-yl]phenoxy]methyl]benzaldehyde;N-[[4-[[2,4-dichloro-5-(2-chloro-7H-purin-6-yl)phenoxy]methyl]phenyl]methyl]-N-ethylethanamine;4-[(2,4-dichloro-5-iodophenoxy)methyl]benzaldehyde.

What is the SMILES notation for 4-[[2,4-dichloro-5-[2-chloro-9-(oxan-2-yl)purin-6-yl]phenoxy]methyl]benzaldehyde;N-[[4-[[2,4-dichloro-5-(2-chloro-7H-purin-6-yl)phenoxy]methyl]phenyl]methyl]-N-ethylethanamine;4-[(2,4-dichloro-5-iodophenoxy)methyl]benzaldehyde?

The canonical SMILES for 4-[[2,4-dichloro-5-[2-chloro-9-(oxan-2-yl)purin-6-yl]phenoxy]methyl]benzaldehyde;N-[[4-[[2,4-dichloro-5-(2-chloro-7H-purin-6-yl)phenoxy]methyl]phenyl]methyl]-N-ethylethanamine;4-[(2,4-dichloro-5-iodophenoxy)methyl]benzaldehyde is CCN(CC)Cc1ccc(COc2cc(-c3nc(Cl)nc4nc[nH]c34)c(Cl)cc2Cl)cc1.O=Cc1ccc(COc2cc(-c3nc(Cl)nc4c3ncn4C3CCCCO3)c(Cl)cc2Cl)cc1.O=Cc1ccc(COc2cc(I)c(Cl)cc2Cl)cc1.

What is the InChIKey of 4-[[2,4-dichloro-5-[2-chloro-9-(oxan-2-yl)purin-6-yl]phenoxy]methyl]benzaldehyde;N-[[4-[[2,4-dichloro-5-(2-chloro-7H-purin-6-yl)phenoxy]methyl]phenyl]methyl]-N-ethylethanamine;4-[(2,4-dichloro-5-iodophenoxy)methyl]benzaldehyde?

The InChIKey is LQBITUAUINTPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl3N4O3.C23H22Cl3N5O.C14H9Cl2IO2/c25-17-10-18(26)19(34-12-15-6-4-14(11-32)5-7-15)9-16(17)21-22-23(30-24(27)29-21)31(13-28-22)20-3-1-2-8-33-20;1-3-31(4-2)11-14-5-7-15(8-6-14)12-32-19-9-16(17(24)10-18(19)25)20-21-22(28-13-27-21)30-23(26)29-20;15-11-5-12(16)14(6-13(11)17)19-8-10-3-1-9(7-18)2-4-10/h4-7,9-11,13,20H,1-3,8,12H2;5-10,13H,3-4,11-12H2,1-2H3,(H,27,28,29,30);1-7H,8H2.

What are the key properties of 4-[[2,4-dichloro-5-[2-chloro-9-(oxan-2-yl)purin-6-yl]phenoxy]methyl]benzaldehyde;N-[[4-[[2,4-dichloro-5-(2-chloro-7H-purin-6-yl)phenoxy]methyl]phenyl]methyl]-N-ethylethanamine;4-[(2,4-dichloro-5-iodophenoxy)methyl]benzaldehyde?

4-[[2,4-dichloro-5-[2-chloro-9-(oxan-2-yl)purin-6-yl]phenoxy]methyl]benzaldehyde;N-[[4-[[2,4-dichloro-5-(2-chloro-7H-purin-6-yl)phenoxy]methyl]phenyl]methyl]-N-ethylethanamine;4-[(2,4-dichloro-5-iodophenoxy)methyl]benzaldehyde has a molecular weight of 1415.66 g/mol, XLogP of 17.93, 18 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2,4-dichloro-5-[2-chloro-9-(oxan-2-yl)purin-6-yl]phenoxy]methyl]benzaldehyde;N-[[4-[[2,4-dichloro-5-(2-chloro-7H-purin-6-yl)phenoxy]methyl]phenyl]methyl]-N-ethylethanamine;4-[(2,4-dichloro-5-iodophenoxy)methyl]benzaldehyde is sourced from PubChem (CID 159423609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).