tert-butyl N-[2-[2-(6-cyanobenzimidazol-1-yl)-9-(5,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-8-oxopurin-7-yl]ethyl]carbamate

C29H26F2N8O4 — CID 59726882

About tert-butyl N-[2-[2-(6-cyanobenzimidazol-1-yl)-9-(5,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-8-oxopurin-7-yl]ethyl]carbamate

tert-butyl N-[2-[2-(6-cyanobenzimidazol-1-yl)-9-(5,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-8-oxopurin-7-yl]ethyl]carbamate (PubChem CID 59726882) has the molecular formula C29H26F2N8O4 and a molecular weight of 588.58 g/mol. Its IUPAC name is tert-butyl N-[2-[2-(6-cyanobenzimidazol-1-yl)-9-(5,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-8-oxopurin-7-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-(6-cyanobenzimidazol-1-yl)-9-(5,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-8-oxopurin-7-yl]ethyl]carbamate
• PubChem CID: 59726882
• Molecular Formula: C29H26F2N8O4
• Molecular Weight: 588.58 g/mol
• Exact Mass: 588.20
• IUPAC Name: tert-butyl N-[2-[2-(6-cyanobenzimidazol-1-yl)-9-(5,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-8-oxopurin-7-yl]ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCn1c(=O)n(C2CCOc3c(F)ccc(F)c32)c2nc(-n3cnc4ccc(C#N)cc43)ncc21
• InChI: InChI=1S/C29H26F2N8O4/c1-29(2,3)43-27(40)33-9-10-37-22-14-34-26(38-15-35-19-7-4-16(13-32)12-21(19)38)36-25(22)39(28(37)41)20-8-11-42-24-18(31)6-5-17(30)23(20)24/h4-7,12,14-15,20H,8-11H2,1-3H3,(H,33,40)
• InChIKey: XINDJBQPHBGYPJ-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 141.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.58
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-(6-cyanobenzimidazol-1-yl)-9-(5,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-8-oxopurin-7-yl]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-(6-cyanobenzimidazol-1-yl)-9-(5,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-8-oxopurin-7-yl]ethyl]carbamate (CID 59726882) is tert-butyl N-[2-[2-(6-cyanobenzimidazol-1-yl)-9-(5,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-8-oxopurin-7-yl]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-(6-cyanobenzimidazol-1-yl)-9-(5,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-8-oxopurin-7-yl]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-(6-cyanobenzimidazol-1-yl)-9-(5,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-8-oxopurin-7-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCn1c(=O)n(C2CCOc3c(F)ccc(F)c32)c2nc(-n3cnc4ccc(C#N)cc43)ncc21.

What is the InChIKey of tert-butyl N-[2-[2-(6-cyanobenzimidazol-1-yl)-9-(5,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-8-oxopurin-7-yl]ethyl]carbamate?

The InChIKey is XINDJBQPHBGYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2N8O4/c1-29(2,3)43-27(40)33-9-10-37-22-14-34-26(38-15-35-19-7-4-16(13-32)12-21(19)38)36-25(22)39(28(37)41)20-8-11-42-24-18(31)6-5-17(30)23(20)24/h4-7,12,14-15,20H,8-11H2,1-3H3,(H,33,40).

What are the key properties of tert-butyl N-[2-[2-(6-cyanobenzimidazol-1-yl)-9-(5,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-8-oxopurin-7-yl]ethyl]carbamate?

tert-butyl N-[2-[2-(6-cyanobenzimidazol-1-yl)-9-(5,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-8-oxopurin-7-yl]ethyl]carbamate has a molecular weight of 588.58 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-(6-cyanobenzimidazol-1-yl)-9-(5,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-8-oxopurin-7-yl]ethyl]carbamate is sourced from PubChem (CID 59726882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).