N-[1,3-benzodioxol-5-yl-[2-[(3,5-difluorophenyl)methylamino]-9-(1H-indazol-6-yl)purin-7-ium-7-yl]methyl]-9-(1H-indazol-6-yl)-7-[[[9-(1H-indazol-6-yl)purin-2-yl]-[(3-methoxyphenyl)methyl]amino]methyl]purin-7-ium-2-amine

C60H45F2N21O3+2 — CID 123612219

About N-[1,3-benzodioxol-5-yl-[2-[(3,5-difluorophenyl)methylamino]-9-(1H-indazol-6-yl)purin-7-ium-7-yl]methyl]-9-(1H-indazol-6-yl)-7-[[[9-(1H-indazol-6-yl)purin-2-yl]-[(3-methoxyphenyl)methyl]amino]methyl]purin-7-ium-2-amine

N-[1,3-benzodioxol-5-yl-[2-[(3,5-difluorophenyl)methylamino]-9-(1H-indazol-6-yl)purin-7-ium-7-yl]methyl]-9-(1H-indazol-6-yl)-7-[[[9-(1H-indazol-6-yl)purin-2-yl]-[(3-methoxyphenyl)methyl]amino]methyl]purin-7-ium-2-amine (PubChem CID 123612219) has the molecular formula C60H45F2N21O3+2 and a molecular weight of 1146.16 g/mol. Its IUPAC name is N-[1,3-benzodioxol-5-yl-[2-[(3,5-difluorophenyl)methylamino]-9-(1H-indazol-6-yl)purin-7-ium-7-yl]methyl]-9-(1H-indazol-6-yl)-7-[[[9-(1H-indazol-6-yl)purin-2-yl]-[(3-methoxyphenyl)methyl]amino]methyl]purin-7-ium-2-amine.

Molecular Properties

• Compound Name: N-[1,3-benzodioxol-5-yl-[2-[(3,5-difluorophenyl)methylamino]-9-(1H-indazol-6-yl)purin-7-ium-7-yl]methyl]-9-(1H-indazol-6-yl)-7-[[[9-(1H-indazol-6-yl)purin-2-yl]-[(3-methoxyphenyl)methyl]amino]methyl]purin-7-ium-2-amine
• PubChem CID: 123612219
• Molecular Formula: C60H45F2N21O3+2
• Molecular Weight: 1146.16 g/mol
• Exact Mass: 1145.40
• IUPAC Name: N-[1,3-benzodioxol-5-yl-[2-[(3,5-difluorophenyl)methylamino]-9-(1H-indazol-6-yl)purin-7-ium-7-yl]methyl]-9-(1H-indazol-6-yl)-7-[[[9-(1H-indazol-6-yl)purin-2-yl]-[(3-methoxyphenyl)methyl]amino]methyl]purin-7-ium-2-amine
• SMILES: COc1cccc(CN(C[n+]2cn(-c3ccc4cn[nH]c4c3)c3nc(NC(c4ccc5c(c4)OCO5)[n+]4cn(-c5ccc6cn[nH]c6c5)c5nc(NCc6cc(F)cc(F)c6)ncc54)ncc32)c2ncc3ncn(-c4ccc5cn[nH]c5c4)c3n2)c1
• InChI: InChI=1S/C60H45F2N21O3/c1-84-45-4-2-3-34(15-45)28-78(60-66-25-49-55(74-60)80(29-67-49)42-9-5-37-22-68-75-46(37)18-42)30-79-31-81(43-10-6-38-23-69-76-47(38)19-43)56-50(79)26-65-59(73-56)71-54(36-8-12-52-53(16-36)86-33-85-52)83-32-82(44-11-7-39-24-70-77-48(39)20-44)57-51(83)27-64-58(72-57)63-21-35-13-40(61)17-41(62)14-35/h2-20,22-27,29,31-32,54H,21,28,30,33H2,1H3,(H,68,75)(H,69,76)(H,70,77)(H,63,64,72)(H,65,71,73)/q+2
• InChIKey: NNDFASYWSOVJEB-UHFFFAOYSA-N
• XLogP: 8.44
• TPSA: 253.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1146.16
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1,3-benzodioxol-5-yl-[2-[(3,5-difluorophenyl)methylamino]-9-(1H-indazol-6-yl)purin-7-ium-7-yl]methyl]-9-(1H-indazol-6-yl)-7-[[[9-(1H-indazol-6-yl)purin-2-yl]-[(3-methoxyphenyl)methyl]amino]methyl]purin-7-ium-2-amine?

The IUPAC name of N-[1,3-benzodioxol-5-yl-[2-[(3,5-difluorophenyl)methylamino]-9-(1H-indazol-6-yl)purin-7-ium-7-yl]methyl]-9-(1H-indazol-6-yl)-7-[[[9-(1H-indazol-6-yl)purin-2-yl]-[(3-methoxyphenyl)methyl]amino]methyl]purin-7-ium-2-amine (CID 123612219) is N-[1,3-benzodioxol-5-yl-[2-[(3,5-difluorophenyl)methylamino]-9-(1H-indazol-6-yl)purin-7-ium-7-yl]methyl]-9-(1H-indazol-6-yl)-7-[[[9-(1H-indazol-6-yl)purin-2-yl]-[(3-methoxyphenyl)methyl]amino]methyl]purin-7-ium-2-amine.

What is the SMILES notation for N-[1,3-benzodioxol-5-yl-[2-[(3,5-difluorophenyl)methylamino]-9-(1H-indazol-6-yl)purin-7-ium-7-yl]methyl]-9-(1H-indazol-6-yl)-7-[[[9-(1H-indazol-6-yl)purin-2-yl]-[(3-methoxyphenyl)methyl]amino]methyl]purin-7-ium-2-amine?

The canonical SMILES for N-[1,3-benzodioxol-5-yl-[2-[(3,5-difluorophenyl)methylamino]-9-(1H-indazol-6-yl)purin-7-ium-7-yl]methyl]-9-(1H-indazol-6-yl)-7-[[[9-(1H-indazol-6-yl)purin-2-yl]-[(3-methoxyphenyl)methyl]amino]methyl]purin-7-ium-2-amine is COc1cccc(CN(C[n+]2cn(-c3ccc4cn[nH]c4c3)c3nc(NC(c4ccc5c(c4)OCO5)[n+]4cn(-c5ccc6cn[nH]c6c5)c5nc(NCc6cc(F)cc(F)c6)ncc54)ncc32)c2ncc3ncn(-c4ccc5cn[nH]c5c4)c3n2)c1.

What is the InChIKey of N-[1,3-benzodioxol-5-yl-[2-[(3,5-difluorophenyl)methylamino]-9-(1H-indazol-6-yl)purin-7-ium-7-yl]methyl]-9-(1H-indazol-6-yl)-7-[[[9-(1H-indazol-6-yl)purin-2-yl]-[(3-methoxyphenyl)methyl]amino]methyl]purin-7-ium-2-amine?

The InChIKey is NNDFASYWSOVJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H45F2N21O3/c1-84-45-4-2-3-34(15-45)28-78(60-66-25-49-55(74-60)80(29-67-49)42-9-5-37-22-68-75-46(37)18-42)30-79-31-81(43-10-6-38-23-69-76-47(38)19-43)56-50(79)26-65-59(73-56)71-54(36-8-12-52-53(16-36)86-33-85-52)83-32-82(44-11-7-39-24-70-77-48(39)20-44)57-51(83)27-64-58(72-57)63-21-35-13-40(61)17-41(62)14-35/h2-20,22-27,29,31-32,54H,21,28,30,33H2,1H3,(H,68,75)(H,69,76)(H,70,77)(H,63,64,72)(H,65,71,73)/q+2.

What are the key properties of N-[1,3-benzodioxol-5-yl-[2-[(3,5-difluorophenyl)methylamino]-9-(1H-indazol-6-yl)purin-7-ium-7-yl]methyl]-9-(1H-indazol-6-yl)-7-[[[9-(1H-indazol-6-yl)purin-2-yl]-[(3-methoxyphenyl)methyl]amino]methyl]purin-7-ium-2-amine?

N-[1,3-benzodioxol-5-yl-[2-[(3,5-difluorophenyl)methylamino]-9-(1H-indazol-6-yl)purin-7-ium-7-yl]methyl]-9-(1H-indazol-6-yl)-7-[[[9-(1H-indazol-6-yl)purin-2-yl]-[(3-methoxyphenyl)methyl]amino]methyl]purin-7-ium-2-amine has a molecular weight of 1146.16 g/mol, XLogP of 8.44, 16 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1,3-benzodioxol-5-yl-[2-[(3,5-difluorophenyl)methylamino]-9-(1H-indazol-6-yl)purin-7-ium-7-yl]methyl]-9-(1H-indazol-6-yl)-7-[[[9-(1H-indazol-6-yl)purin-2-yl]-[(3-methoxyphenyl)methyl]amino]methyl]purin-7-ium-2-amine is sourced from PubChem (CID 123612219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).