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

C19H26N6O2 — CID 57328104

IUPACtert-butyl (1S,4S,6S)-6-[6-(cyclopropylamino)purin-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(NC4CC4)ncnc31)C2
InChIInChI=1S/C19H26N6O2/c1-19(2,3)27-18(26)24-8-11-6-13(24)14(7-11)25-10-22-15-16(23-12-4-5-12)20-9-21-17(15)25/h9-14H,4-8H2,1-3H3,(H,20,21,23)/t11-,13+,14+/m1/s1
InChIKeyDIDMLUNGLCBXJO-XBFCOCLRSA-N
MW370.46 g/mol
LogP2.97
Rot. Bonds3

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

tert-butyl (1S,4S,6S)-6-[6-(cyclopropylamino)purin-9-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 57328104) has the molecular formula C19H26N6O2 and a molecular weight of 370.46 g/mol. Its IUPAC name is tert-butyl (1S,4S,6S)-6-[6-(cyclopropylamino)purin-9-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,4S,6S)-6-[6-(cyclopropylamino)purin-9-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID57328104
Molecular FormulaC19H26N6O2
Molecular Weight370.46 g/mol
Exact Mass370.21
IUPAC Nametert-butyl (1S,4S,6S)-6-[6-(cyclopropylamino)purin-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(NC4CC4)ncnc31)C2
InChIInChI=1S/C19H26N6O2/c1-19(2,3)27-18(26)24-8-11-6-13(24)14(7-11)25-10-22-15-16(23-12-4-5-12)20-9-21-17(15)25/h9-14H,4-8H2,1-3H3,(H,20,21,23)/t11-,13+,14+/m1/s1
InChIKeyDIDMLUNGLCBXJO-XBFCOCLRSA-N
XLogP2.97
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (1S,4S,6S)-6-[6-(cyclopropylamino)purin-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-aminopurin-9-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 57328033
tert-butyl 2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 175676819
9-[(1S,2S,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-N-cyclopropylpurin-6-amine
CID 57327810
[(1S,2R,3S,4R)-4-[6-(cyclopropylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]-hydroxyazanium chloride
CID 10641091
tert-butyl 3-(pyrido[3,4-d]pyrimidin-4-ylamino)-6-azabicyclo[3.2.1]octane-6-carboxylate
CID 166249647
tert-butyl (1S,4S,6R)-6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 118876849
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
(1R,4R,6R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-6-carboxylic acid
CID 90413111
[(1S,2R,4S,5R)-4-[6-(cyclopropylamino)purin-9-yl]-6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.1.0]hexan-2-yl]methanol
CID 10906314
tert-butyl 6-[(5-chloro-2-pyridinyl)amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 118876575
tert-butyl (3S)-3-[(8-carbamoyl-9-ethylpurin-6-yl)amino]pyrrolidine-1-carboxylate
CID 90168720
tert-butyl (1R,4S,6S)-6-amino-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 124710459

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4S,6S)-6-[6-(cyclopropylamino)purin-9-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1S,4S,6S)-6-[6-(cyclopropylamino)purin-9-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 57328104) is tert-butyl (1S,4S,6S)-6-[6-(cyclopropylamino)purin-9-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,4S,6S)-6-[6-(cyclopropylamino)purin-9-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1S,4S,6S)-6-[6-(cyclopropylamino)purin-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(NC4CC4)ncnc31)C2.
What is the InChIKey of tert-butyl (1S,4S,6S)-6-[6-(cyclopropylamino)purin-9-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is DIDMLUNGLCBXJO-XBFCOCLRSA-N. The full InChI is InChI=1S/C19H26N6O2/c1-19(2,3)27-18(26)24-8-11-6-13(24)14(7-11)25-10-22-15-16(23-12-4-5-12)20-9-21-17(15)25/h9-14H,4-8H2,1-3H3,(H,20,21,23)/t11-,13+,14+/m1/s1.
What are the key properties of tert-butyl (1S,4S,6S)-6-[6-(cyclopropylamino)purin-9-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1S,4S,6S)-6-[6-(cyclopropylamino)purin-9-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 370.46 g/mol, XLogP of 2.97, 3 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-(cyclopropylamino)purin-9-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 57328104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).