tert-butyl (1R,4S)-2-[(5-amino-6-chloropyrimidin-4-yl)amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate

C15H22ClN5O2 — CID 71593672

IUPACtert-butyl (1R,4S)-2-[(5-amino-6-chloropyrimidin-4-yl)amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1C(Nc1ncnc(Cl)c1N)C2
InChIInChI=1S/C15H22ClN5O2/c1-15(2,3)23-14(22)21-8-4-5-10(21)9(6-8)20-13-11(17)12(16)18-7-19-13/h7-10H,4-6,17H2,1-3H3,(H,18,19,20)/t8-,9?,10+/m0/s1
InChIKeyGPGQHSFZYWZZNW-DJBFQZMMSA-N
MW339.83 g/mol
LogP2.66
Rot. Bonds2

About tert-butyl (1R,4S)-2-[(5-amino-6-chloropyrimidin-4-yl)amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate

tert-butyl (1R,4S)-2-[(5-amino-6-chloropyrimidin-4-yl)amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate (PubChem CID 71593672) has the molecular formula C15H22ClN5O2 and a molecular weight of 339.83 g/mol. Its IUPAC name is tert-butyl (1R,4S)-2-[(5-amino-6-chloropyrimidin-4-yl)amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,4S)-2-[(5-amino-6-chloropyrimidin-4-yl)amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate
PubChem CID71593672
Molecular FormulaC15H22ClN5O2
Molecular Weight339.83 g/mol
Exact Mass339.15
IUPAC Nametert-butyl (1R,4S)-2-[(5-amino-6-chloropyrimidin-4-yl)amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1C(Nc1ncnc(Cl)c1N)C2
InChIInChI=1S/C15H22ClN5O2/c1-15(2,3)23-14(22)21-8-4-5-10(21)9(6-8)20-13-11(17)12(16)18-7-19-13/h7-10H,4-6,17H2,1-3H3,(H,18,19,20)/t8-,9?,10+/m0/s1
InChIKeyGPGQHSFZYWZZNW-DJBFQZMMSA-N
XLogP2.66
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.83
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (1R,4S)-2-[(5-amino-6-chloropyrimidin-4-yl)amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate with MolForge

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Related Compounds

tert-butyl (1R,2R,5R)-2-[(4-amino-6-chloro-5-methylpyridazin-3-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 172535324
tert-butyl (1S,2R,4R)-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 118156598
tert-butyl (2S)-2-(6-chloro-5-methylpyrimidin-4-yl)oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 58414630
tert-butyl (1S,2R,4R)-2-[[5-(difluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 118867992
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
tert-butyl (2S)-2-(6-chloro-5-methoxypyrimidin-4-yl)oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 58414542
tert-butyl (3R,4S)-3-[(6-amino-5-chloropyrimidin-4-yl)amino]-4-hydroxypyrrolidine-1-carboxylate
CID 90225751
tert-butyl (1S,2S,4R)-2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 10859827
tert-butyl (1S,2S,4R)-2-[(2-phenoxyacetyl)amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 97290215
tert-butyl (1S,2S,3R,5R)-2-fluoro-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 97290213
tert-butyl 4-(5-amino-6-chloropyrimidin-4-yl)piperazine-1-carboxylate
CID 71748362
cyclopentyl (2S)-3-[(5-amino-6-chloropyrimidin-4-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 87542878

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,4S)-2-[(5-amino-6-chloropyrimidin-4-yl)amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The IUPAC name of tert-butyl (1R,4S)-2-[(5-amino-6-chloropyrimidin-4-yl)amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate (CID 71593672) is tert-butyl (1R,4S)-2-[(5-amino-6-chloropyrimidin-4-yl)amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate.
What is the SMILES notation for tert-butyl (1R,4S)-2-[(5-amino-6-chloropyrimidin-4-yl)amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The canonical SMILES for tert-butyl (1R,4S)-2-[(5-amino-6-chloropyrimidin-4-yl)amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate is CC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1C(Nc1ncnc(Cl)c1N)C2.
What is the InChIKey of tert-butyl (1R,4S)-2-[(5-amino-6-chloropyrimidin-4-yl)amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The InChIKey is GPGQHSFZYWZZNW-DJBFQZMMSA-N. The full InChI is InChI=1S/C15H22ClN5O2/c1-15(2,3)23-14(22)21-8-4-5-10(21)9(6-8)20-13-11(17)12(16)18-7-19-13/h7-10H,4-6,17H2,1-3H3,(H,18,19,20)/t8-,9?,10+/m0/s1.
What are the key properties of tert-butyl (1R,4S)-2-[(5-amino-6-chloropyrimidin-4-yl)amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate?
tert-butyl (1R,4S)-2-[(5-amino-6-chloropyrimidin-4-yl)amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate has a molecular weight of 339.83 g/mol, XLogP of 2.66, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,4S)-2-[(5-amino-6-chloropyrimidin-4-yl)amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate is sourced from PubChem (CID 71593672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).