tert-butyl N-[1-[6-(benzimidazol-1-yl)-7H-purin-2-yl]piperidin-4-yl]carbamate

C22H26N8O2 — CID 86614104

IUPACtert-butyl N-[1-[6-(benzimidazol-1-yl)-7H-purin-2-yl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2nc(-n3cnc4ccccc43)c3[nH]cnc3n2)CC1
InChIInChI=1S/C22H26N8O2/c1-22(2,3)32-21(31)26-14-8-10-29(11-9-14)20-27-18-17(23-12-24-18)19(28-20)30-13-25-15-6-4-5-7-16(15)30/h4-7,12-14H,8-11H2,1-3H3,(H,26,31)(H,23,24,27,28)
InChIKeyFBFQKURKJXUTKX-UHFFFAOYSA-N
MW434.50 g/mol
LogP3.19
Rot. Bonds3

About tert-butyl N-[1-[6-(benzimidazol-1-yl)-7H-purin-2-yl]piperidin-4-yl]carbamate

tert-butyl N-[1-[6-(benzimidazol-1-yl)-7H-purin-2-yl]piperidin-4-yl]carbamate (PubChem CID 86614104) has the molecular formula C22H26N8O2 and a molecular weight of 434.50 g/mol. Its IUPAC name is tert-butyl N-[1-[6-(benzimidazol-1-yl)-7H-purin-2-yl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[6-(benzimidazol-1-yl)-7H-purin-2-yl]piperidin-4-yl]carbamate
PubChem CID86614104
Molecular FormulaC22H26N8O2
Molecular Weight434.50 g/mol
Exact Mass434.22
IUPAC Nametert-butyl N-[1-[6-(benzimidazol-1-yl)-7H-purin-2-yl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2nc(-n3cnc4ccccc43)c3[nH]cnc3n2)CC1
InChIInChI=1S/C22H26N8O2/c1-22(2,3)32-21(31)26-14-8-10-29(11-9-14)20-27-18-17(23-12-24-18)19(28-20)30-13-25-15-6-4-5-7-16(15)30/h4-7,12-14H,8-11H2,1-3H3,(H,26,31)(H,23,24,27,28)
InChIKeyFBFQKURKJXUTKX-UHFFFAOYSA-N
XLogP3.19
TPSA113.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[6-(benzimidazol-1-yl)-7H-purin-2-yl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[6-(benzimidazol-1-yl)-7H-purin-2-yl]piperidin-4-yl]carbamate (CID 86614104) is tert-butyl N-[1-[6-(benzimidazol-1-yl)-7H-purin-2-yl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[6-(benzimidazol-1-yl)-7H-purin-2-yl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[6-(benzimidazol-1-yl)-7H-purin-2-yl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2nc(-n3cnc4ccccc43)c3[nH]cnc3n2)CC1.
What is the InChIKey of tert-butyl N-[1-[6-(benzimidazol-1-yl)-7H-purin-2-yl]piperidin-4-yl]carbamate?
The InChIKey is FBFQKURKJXUTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8O2/c1-22(2,3)32-21(31)26-14-8-10-29(11-9-14)20-27-18-17(23-12-24-18)19(28-20)30-13-25-15-6-4-5-7-16(15)30/h4-7,12-14H,8-11H2,1-3H3,(H,26,31)(H,23,24,27,28).
What are the key properties of tert-butyl N-[1-[6-(benzimidazol-1-yl)-7H-purin-2-yl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[6-(benzimidazol-1-yl)-7H-purin-2-yl]piperidin-4-yl]carbamate has a molecular weight of 434.50 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[6-(benzimidazol-1-yl)-7H-purin-2-yl]piperidin-4-yl]carbamate is sourced from PubChem (CID 86614104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).