tert-butyl (1S,4S,6S)-6-(6-aminopurin-9-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate

C16H22N6O2 — CID 57328033

IUPACtert-butyl (1S,4S,6S)-6-(6-aminopurin-9-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1[C@@H](n1cnc3c(N)ncnc31)C2
InChIInChI=1S/C16H22N6O2/c1-16(2,3)24-15(23)21-6-9-4-10(21)11(5-9)22-8-20-12-13(17)18-7-19-14(12)22/h7-11H,4-6H2,1-3H3,(H2,17,18,19)/t9-,10+,11+/m1/s1
InChIKeyVZHGRPJCMMRTGE-VWYCJHECSA-N
MW330.39 g/mol
LogP1.98
Rot. Bonds1

About tert-butyl (1S,4S,6S)-6-(6-aminopurin-9-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1S,4S,6S)-6-(6-aminopurin-9-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 57328033) has the molecular formula C16H22N6O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is tert-butyl (1S,4S,6S)-6-(6-aminopurin-9-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,4S,6S)-6-(6-aminopurin-9-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID57328033
Molecular FormulaC16H22N6O2
Molecular Weight330.39 g/mol
Exact Mass330.18
IUPAC Nametert-butyl (1S,4S,6S)-6-(6-aminopurin-9-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1[C@@H](n1cnc3c(N)ncnc31)C2
InChIInChI=1S/C16H22N6O2/c1-16(2,3)24-15(23)21-6-9-4-10(21)11(5-9)22-8-20-12-13(17)18-7-19-14(12)22/h7-11H,4-6H2,1-3H3,(H2,17,18,19)/t9-,10+,11+/m1/s1
InChIKeyVZHGRPJCMMRTGE-VWYCJHECSA-N
XLogP1.98
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (1S,4S,6S)-6-(6-aminopurin-9-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

tert-butyl (1S,4S,6S)-6-[6-(cyclopropylamino)purin-9-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 57328104
tert-butyl 6-[4-amino-3-[4-(methoxymethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 138629268
[(1S,2S,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl] 2,2-dimethylpropanoate
CID 11142243
tert-butyl 6-[4-amino-3-[4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 138629386
tert-butyl 6-[4-amino-3-[4-(pyridin-2-ylcarbamoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 138660519
tert-butyl (1R,4S,6S)-6-amino-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 124710459
(1S,2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentane-1-carboxylic acid
CID 23241675
(1R,2S,3R,4S)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentane-1-carboxamide
CID 57098352
tert-butyl 6-[4-amino-3-[4-[[2-(dimethylamino)phenyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 138660389
methyl (1R,3aS,6S,6aR)-6-(6-aminopurin-9-yl)-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate
CID 102068004
(1R,4R,6R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-6-carboxylic acid
CID 90413111
tert-butyl (4R)-6-[4-amino-3-[4-[[3-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 138660163

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4S,6S)-6-(6-aminopurin-9-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1S,4S,6S)-6-(6-aminopurin-9-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 57328033) is tert-butyl (1S,4S,6S)-6-(6-aminopurin-9-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,4S,6S)-6-(6-aminopurin-9-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1S,4S,6S)-6-(6-aminopurin-9-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1[C@@H](n1cnc3c(N)ncnc31)C2.
What is the InChIKey of tert-butyl (1S,4S,6S)-6-(6-aminopurin-9-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is VZHGRPJCMMRTGE-VWYCJHECSA-N. The full InChI is InChI=1S/C16H22N6O2/c1-16(2,3)24-15(23)21-6-9-4-10(21)11(5-9)22-8-20-12-13(17)18-7-19-14(12)22/h7-11H,4-6H2,1-3H3,(H2,17,18,19)/t9-,10+,11+/m1/s1.
What are the key properties of tert-butyl (1S,4S,6S)-6-(6-aminopurin-9-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1S,4S,6S)-6-(6-aminopurin-9-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 330.39 g/mol, XLogP of 1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,4S,6S)-6-(6-aminopurin-9-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 57328033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).