benzyl N-[11-[[6-chloro-2-[[[9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-yl]amino]methyl]-1H-benzimidazol-5-yl]amino]undecyl]carbamate

C40H51ClN12O3 — CID 175442305

About benzyl N-[11-[[6-chloro-2-[[[9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-yl]amino]methyl]-1H-benzimidazol-5-yl]amino]undecyl]carbamate

benzyl N-[11-[[6-chloro-2-[[[9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-yl]amino]methyl]-1H-benzimidazol-5-yl]amino]undecyl]carbamate (PubChem CID 175442305) has the molecular formula C40H51ClN12O3 and a molecular weight of 783.38 g/mol. Its IUPAC name is benzyl N-[11-[[6-chloro-2-[[[9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-yl]amino]methyl]-1H-benzimidazol-5-yl]amino]undecyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[11-[[6-chloro-2-[[[9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-yl]amino]methyl]-1H-benzimidazol-5-yl]amino]undecyl]carbamate
• PubChem CID: 175442305
• Molecular Formula: C40H51ClN12O3
• Molecular Weight: 783.38 g/mol
• Exact Mass: 782.39
• IUPAC Name: benzyl N-[11-[[6-chloro-2-[[[9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-yl]amino]methyl]-1H-benzimidazol-5-yl]amino]undecyl]carbamate
• SMILES: Cn1cc(-n2cnc3c(NCc4nc5cc(NCCCCCCCCCCCNC(=O)OCc6ccccc6)c(Cl)cc5[nH]4)nc(N4CCOCC4)nc32)cn1
• InChI: InChI=1S/C40H51ClN12O3/c1-51-26-30(24-46-51)53-28-45-36-37(49-39(50-38(36)53)52-18-20-55-21-19-52)44-25-35-47-33-22-31(41)32(23-34(33)48-35)42-16-12-7-5-3-2-4-6-8-13-17-43-40(54)56-27-29-14-10-9-11-15-29/h9-11,14-15,22-24,26,28,42H,2-8,12-13,16-21,25,27H2,1H3,(H,43,54)(H,47,48)(H,44,49,50)
• InChIKey: BOJCHMPDPFXPRF-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 164.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	783.38
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[11-[[6-chloro-2-[[[9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-yl]amino]methyl]-1H-benzimidazol-5-yl]amino]undecyl]carbamate?

The IUPAC name of benzyl N-[11-[[6-chloro-2-[[[9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-yl]amino]methyl]-1H-benzimidazol-5-yl]amino]undecyl]carbamate (CID 175442305) is benzyl N-[11-[[6-chloro-2-[[[9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-yl]amino]methyl]-1H-benzimidazol-5-yl]amino]undecyl]carbamate.

What is the SMILES notation for benzyl N-[11-[[6-chloro-2-[[[9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-yl]amino]methyl]-1H-benzimidazol-5-yl]amino]undecyl]carbamate?

The canonical SMILES for benzyl N-[11-[[6-chloro-2-[[[9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-yl]amino]methyl]-1H-benzimidazol-5-yl]amino]undecyl]carbamate is Cn1cc(-n2cnc3c(NCc4nc5cc(NCCCCCCCCCCCNC(=O)OCc6ccccc6)c(Cl)cc5[nH]4)nc(N4CCOCC4)nc32)cn1.

What is the InChIKey of benzyl N-[11-[[6-chloro-2-[[[9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-yl]amino]methyl]-1H-benzimidazol-5-yl]amino]undecyl]carbamate?

The InChIKey is BOJCHMPDPFXPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H51ClN12O3/c1-51-26-30(24-46-51)53-28-45-36-37(49-39(50-38(36)53)52-18-20-55-21-19-52)44-25-35-47-33-22-31(41)32(23-34(33)48-35)42-16-12-7-5-3-2-4-6-8-13-17-43-40(54)56-27-29-14-10-9-11-15-29/h9-11,14-15,22-24,26,28,42H,2-8,12-13,16-21,25,27H2,1H3,(H,43,54)(H,47,48)(H,44,49,50).

What are the key properties of benzyl N-[11-[[6-chloro-2-[[[9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-yl]amino]methyl]-1H-benzimidazol-5-yl]amino]undecyl]carbamate?

benzyl N-[11-[[6-chloro-2-[[[9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-yl]amino]methyl]-1H-benzimidazol-5-yl]amino]undecyl]carbamate has a molecular weight of 783.38 g/mol, XLogP of 7.38, 20 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[11-[[6-chloro-2-[[[9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-yl]amino]methyl]-1H-benzimidazol-5-yl]amino]undecyl]carbamate is sourced from PubChem (CID 175442305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).