tert-butyl N-[1-[4-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]-3,3-dimethylpiperazine-1-carbonyl]cyclopropyl]carbamate

C35H48N10O4 — CID 59605613

About tert-butyl N-[1-[4-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]-3,3-dimethylpiperazine-1-carbonyl]cyclopropyl]carbamate

tert-butyl N-[1-[4-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]-3,3-dimethylpiperazine-1-carbonyl]cyclopropyl]carbamate (PubChem CID 59605613) has the molecular formula C35H48N10O4 and a molecular weight of 672.84 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]-3,3-dimethylpiperazine-1-carbonyl]cyclopropyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[4-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]-3,3-dimethylpiperazine-1-carbonyl]cyclopropyl]carbamate
• PubChem CID: 59605613
• Molecular Formula: C35H48N10O4
• Molecular Weight: 672.84 g/mol
• Exact Mass: 672.39
• IUPAC Name: tert-butyl N-[1-[4-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]-3,3-dimethylpiperazine-1-carbonyl]cyclopropyl]carbamate
• SMILES: CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3CCN(C(=O)C4(NC(=O)OC(C)(C)C)CC4)CC3(C)C)n(C)c2n1
• InChI: InChI=1S/C35H48N10O4/c1-8-25-36-23-11-9-10-12-24(23)45(25)31-38-28-27(29(39-31)42-17-19-48-20-18-42)37-26(41(28)7)21-44-16-15-43(22-34(44,5)6)30(46)35(13-14-35)40-32(47)49-33(2,3)4/h9-12H,8,13-22H2,1-7H3,(H,40,47)
• InChIKey: OSYLKGFEBFTNFP-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 135.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.84
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]-3,3-dimethylpiperazine-1-carbonyl]cyclopropyl]carbamate?

The IUPAC name of tert-butyl N-[1-[4-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]-3,3-dimethylpiperazine-1-carbonyl]cyclopropyl]carbamate (CID 59605613) is tert-butyl N-[1-[4-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]-3,3-dimethylpiperazine-1-carbonyl]cyclopropyl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[4-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]-3,3-dimethylpiperazine-1-carbonyl]cyclopropyl]carbamate?

The canonical SMILES for tert-butyl N-[1-[4-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]-3,3-dimethylpiperazine-1-carbonyl]cyclopropyl]carbamate is CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3CCN(C(=O)C4(NC(=O)OC(C)(C)C)CC4)CC3(C)C)n(C)c2n1.

What is the InChIKey of tert-butyl N-[1-[4-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]-3,3-dimethylpiperazine-1-carbonyl]cyclopropyl]carbamate?

The InChIKey is OSYLKGFEBFTNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N10O4/c1-8-25-36-23-11-9-10-12-24(23)45(25)31-38-28-27(29(39-31)42-17-19-48-20-18-42)37-26(41(28)7)21-44-16-15-43(22-34(44,5)6)30(46)35(13-14-35)40-32(47)49-33(2,3)4/h9-12H,8,13-22H2,1-7H3,(H,40,47).

What are the key properties of tert-butyl N-[1-[4-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]-3,3-dimethylpiperazine-1-carbonyl]cyclopropyl]carbamate?

tert-butyl N-[1-[4-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]-3,3-dimethylpiperazine-1-carbonyl]cyclopropyl]carbamate has a molecular weight of 672.84 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[4-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]-3,3-dimethylpiperazine-1-carbonyl]cyclopropyl]carbamate is sourced from PubChem (CID 59605613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).