tert-butyl N-[2-(7H-purin-6-ylamino)ethyl]carbamate

C12H18N6O2 — CID 45486924

IUPACtert-butyl N-[2-(7H-purin-6-ylamino)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNc1ncnc2nc[nH]c12
InChIInChI=1S/C12H18N6O2/c1-12(2,3)20-11(19)14-5-4-13-9-8-10(16-6-15-8)18-7-17-9/h6-7H,4-5H2,1-3H3,(H,14,19)(H2,13,15,16,17,18)
InChIKeyIYIPAGSWRCUKOI-UHFFFAOYSA-N
MW278.32 g/mol
LogP1.29
Rot. Bonds4

About tert-butyl N-[2-(7H-purin-6-ylamino)ethyl]carbamate

tert-butyl N-[2-(7H-purin-6-ylamino)ethyl]carbamate (PubChem CID 45486924) has the molecular formula C12H18N6O2 and a molecular weight of 278.32 g/mol. Its IUPAC name is tert-butyl N-[2-(7H-purin-6-ylamino)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(7H-purin-6-ylamino)ethyl]carbamate
PubChem CID45486924
Molecular FormulaC12H18N6O2
Molecular Weight278.32 g/mol
Exact Mass278.15
IUPAC Nametert-butyl N-[2-(7H-purin-6-ylamino)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNc1ncnc2nc[nH]c12
InChIInChI=1S/C12H18N6O2/c1-12(2,3)20-11(19)14-5-4-13-9-8-10(16-6-15-8)18-7-17-9/h6-7H,4-5H2,1-3H3,(H,14,19)(H2,13,15,16,17,18)
InChIKeyIYIPAGSWRCUKOI-UHFFFAOYSA-N
XLogP1.29
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-(7H-purin-6-ylamino)ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(7H-purin-6-ylamino)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(7H-purin-6-ylamino)ethyl]carbamate (CID 45486924) is tert-butyl N-[2-(7H-purin-6-ylamino)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(7H-purin-6-ylamino)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(7H-purin-6-ylamino)ethyl]carbamate is CC(C)(C)OC(=O)NCCNc1ncnc2nc[nH]c12.
What is the InChIKey of tert-butyl N-[2-(7H-purin-6-ylamino)ethyl]carbamate?
The InChIKey is IYIPAGSWRCUKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6O2/c1-12(2,3)20-11(19)14-5-4-13-9-8-10(16-6-15-8)18-7-17-9/h6-7H,4-5H2,1-3H3,(H,14,19)(H2,13,15,16,17,18).
What are the key properties of tert-butyl N-[2-(7H-purin-6-ylamino)ethyl]carbamate?
tert-butyl N-[2-(7H-purin-6-ylamino)ethyl]carbamate has a molecular weight of 278.32 g/mol, XLogP of 1.29, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(7H-purin-6-ylamino)ethyl]carbamate is sourced from PubChem (CID 45486924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).