N-[[1-[2-[4-[1-[2-(4-ethylpiperazin-1-yl)-9-(1H-indazol-5-yl)purin-7-ium-7-yl]-2-methylpropan-2-yl]piperidin-1-yl]-9-(1H-indazol-5-yl)purin-9-ium-7-yl]pyridin-1-ium-4-yl]methyl]-9-(1H-indazol-5-yl)purin-2-amine

C57H58N23+3 — CID 123633415

About N-[[1-[2-[4-[1-[2-(4-ethylpiperazin-1-yl)-9-(1H-indazol-5-yl)purin-7-ium-7-yl]-2-methylpropan-2-yl]piperidin-1-yl]-9-(1H-indazol-5-yl)purin-9-ium-7-yl]pyridin-1-ium-4-yl]methyl]-9-(1H-indazol-5-yl)purin-2-amine

N-[[1-[2-[4-[1-[2-(4-ethylpiperazin-1-yl)-9-(1H-indazol-5-yl)purin-7-ium-7-yl]-2-methylpropan-2-yl]piperidin-1-yl]-9-(1H-indazol-5-yl)purin-9-ium-7-yl]pyridin-1-ium-4-yl]methyl]-9-(1H-indazol-5-yl)purin-2-amine (PubChem CID 123633415) has the molecular formula C57H58N23+3 and a molecular weight of 1065.25 g/mol. Its IUPAC name is N-[[1-[2-[4-[1-[2-(4-ethylpiperazin-1-yl)-9-(1H-indazol-5-yl)purin-7-ium-7-yl]-2-methylpropan-2-yl]piperidin-1-yl]-9-(1H-indazol-5-yl)purin-9-ium-7-yl]pyridin-1-ium-4-yl]methyl]-9-(1H-indazol-5-yl)purin-2-amine.

Molecular Properties

• Compound Name: N-[[1-[2-[4-[1-[2-(4-ethylpiperazin-1-yl)-9-(1H-indazol-5-yl)purin-7-ium-7-yl]-2-methylpropan-2-yl]piperidin-1-yl]-9-(1H-indazol-5-yl)purin-9-ium-7-yl]pyridin-1-ium-4-yl]methyl]-9-(1H-indazol-5-yl)purin-2-amine
• PubChem CID: 123633415
• Molecular Formula: C57H58N23+3
• Molecular Weight: 1065.25 g/mol
• Exact Mass: 1064.52
• IUPAC Name: N-[[1-[2-[4-[1-[2-(4-ethylpiperazin-1-yl)-9-(1H-indazol-5-yl)purin-7-ium-7-yl]-2-methylpropan-2-yl]piperidin-1-yl]-9-(1H-indazol-5-yl)purin-9-ium-7-yl]pyridin-1-ium-4-yl]methyl]-9-(1H-indazol-5-yl)purin-2-amine
• SMILES: CCN1CCN(c2ncc3c(n2)n(-c2ccc4[nH]ncc4c2)c[n+]3CC(C)(C)C2CCN(c3ncc4c(n3)[n+](-c3ccc5[nH]ncc5c3)cn4-[n+]3ccc(CNc4ncc5ncn(-c6ccc7[nH]ncc7c6)c5n4)cc3)CC2)CC1
• InChI: InChI=1S/C57H58N23/c1-4-72-19-21-74(22-20-72)56-60-31-49-52(67-56)78(43-6-9-46-39(24-43)28-64-70-46)35-75(49)33-57(2,3)41-13-15-73(16-14-41)55-61-32-50-53(68-55)79(44-7-10-47-40(25-44)29-65-71-47)36-80(50)76-17-11-37(12-18-76)26-58-54-59-30-48-51(66-54)77(34-62-48)42-5-8-45-38(23-42)27-63-69-45/h5-12,17-18,23-25,27-32,34-36,41H,4,13-16,19-22,26,33H2,1-3H3,(H,63,69)(H,64,70)(H,65,71)(H,58,59,66)/q+3
• InChIKey: CDRPGBHBSSLYNK-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 224.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1065.25
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-[4-[1-[2-(4-ethylpiperazin-1-yl)-9-(1H-indazol-5-yl)purin-7-ium-7-yl]-2-methylpropan-2-yl]piperidin-1-yl]-9-(1H-indazol-5-yl)purin-9-ium-7-yl]pyridin-1-ium-4-yl]methyl]-9-(1H-indazol-5-yl)purin-2-amine?

The IUPAC name of N-[[1-[2-[4-[1-[2-(4-ethylpiperazin-1-yl)-9-(1H-indazol-5-yl)purin-7-ium-7-yl]-2-methylpropan-2-yl]piperidin-1-yl]-9-(1H-indazol-5-yl)purin-9-ium-7-yl]pyridin-1-ium-4-yl]methyl]-9-(1H-indazol-5-yl)purin-2-amine (CID 123633415) is N-[[1-[2-[4-[1-[2-(4-ethylpiperazin-1-yl)-9-(1H-indazol-5-yl)purin-7-ium-7-yl]-2-methylpropan-2-yl]piperidin-1-yl]-9-(1H-indazol-5-yl)purin-9-ium-7-yl]pyridin-1-ium-4-yl]methyl]-9-(1H-indazol-5-yl)purin-2-amine.

What is the SMILES notation for N-[[1-[2-[4-[1-[2-(4-ethylpiperazin-1-yl)-9-(1H-indazol-5-yl)purin-7-ium-7-yl]-2-methylpropan-2-yl]piperidin-1-yl]-9-(1H-indazol-5-yl)purin-9-ium-7-yl]pyridin-1-ium-4-yl]methyl]-9-(1H-indazol-5-yl)purin-2-amine?

The canonical SMILES for N-[[1-[2-[4-[1-[2-(4-ethylpiperazin-1-yl)-9-(1H-indazol-5-yl)purin-7-ium-7-yl]-2-methylpropan-2-yl]piperidin-1-yl]-9-(1H-indazol-5-yl)purin-9-ium-7-yl]pyridin-1-ium-4-yl]methyl]-9-(1H-indazol-5-yl)purin-2-amine is CCN1CCN(c2ncc3c(n2)n(-c2ccc4[nH]ncc4c2)c[n+]3CC(C)(C)C2CCN(c3ncc4c(n3)[n+](-c3ccc5[nH]ncc5c3)cn4-[n+]3ccc(CNc4ncc5ncn(-c6ccc7[nH]ncc7c6)c5n4)cc3)CC2)CC1.

What is the InChIKey of N-[[1-[2-[4-[1-[2-(4-ethylpiperazin-1-yl)-9-(1H-indazol-5-yl)purin-7-ium-7-yl]-2-methylpropan-2-yl]piperidin-1-yl]-9-(1H-indazol-5-yl)purin-9-ium-7-yl]pyridin-1-ium-4-yl]methyl]-9-(1H-indazol-5-yl)purin-2-amine?

The InChIKey is CDRPGBHBSSLYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H58N23/c1-4-72-19-21-74(22-20-72)56-60-31-49-52(67-56)78(43-6-9-46-39(24-43)28-64-70-46)35-75(49)33-57(2,3)41-13-15-73(16-14-41)55-61-32-50-53(68-55)79(44-7-10-47-40(25-44)29-65-71-47)36-80(50)76-17-11-37(12-18-76)26-58-54-59-30-48-51(66-54)77(34-62-48)42-5-8-45-38(23-42)27-63-69-45/h5-12,17-18,23-25,27-32,34-36,41H,4,13-16,19-22,26,33H2,1-3H3,(H,63,69)(H,64,70)(H,65,71)(H,58,59,66)/q+3.

What are the key properties of N-[[1-[2-[4-[1-[2-(4-ethylpiperazin-1-yl)-9-(1H-indazol-5-yl)purin-7-ium-7-yl]-2-methylpropan-2-yl]piperidin-1-yl]-9-(1H-indazol-5-yl)purin-9-ium-7-yl]pyridin-1-ium-4-yl]methyl]-9-(1H-indazol-5-yl)purin-2-amine?

N-[[1-[2-[4-[1-[2-(4-ethylpiperazin-1-yl)-9-(1H-indazol-5-yl)purin-7-ium-7-yl]-2-methylpropan-2-yl]piperidin-1-yl]-9-(1H-indazol-5-yl)purin-9-ium-7-yl]pyridin-1-ium-4-yl]methyl]-9-(1H-indazol-5-yl)purin-2-amine has a molecular weight of 1065.25 g/mol, XLogP of 5.78, 13 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[2-[4-[1-[2-(4-ethylpiperazin-1-yl)-9-(1H-indazol-5-yl)purin-7-ium-7-yl]-2-methylpropan-2-yl]piperidin-1-yl]-9-(1H-indazol-5-yl)purin-9-ium-7-yl]pyridin-1-ium-4-yl]methyl]-9-(1H-indazol-5-yl)purin-2-amine is sourced from PubChem (CID 123633415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).