tert-butyl 1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane

C27H30N6O2 — CID 157064109

IUPACtert-butyl 1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane
SMILESC(#CC12CNCC1C2)c1ncccn1.CC(C)(C)OC(=O)N1CC2CC2(C#Cc2ncccn2)C1
InChIInChI=1S/C16H19N3O2.C11H11N3/c1-15(2,3)21-14(20)19-10-12-9-16(12,11-19)6-5-13-17-7-4-8-18-13;1-4-13-10(14-5-1)2-3-11-6-9(11)7-12-8-11/h4,7-8,12H,9-11H2,1-3H3;1,4-5,9,12H,6-8H2
InChIKeyABRBGKRXKCKEAB-UHFFFAOYSA-N
MW470.58 g/mol
LogP2.52
Rot. Bonds

About tert-butyl 1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane

tert-butyl 1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane (PubChem CID 157064109) has the molecular formula C27H30N6O2 and a molecular weight of 470.58 g/mol. Its IUPAC name is tert-butyl 1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Nametert-butyl 1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane
PubChem CID157064109
Molecular FormulaC27H30N6O2
Molecular Weight470.58 g/mol
Exact Mass470.24
IUPAC Nametert-butyl 1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane
SMILESC(#CC12CNCC1C2)c1ncccn1.CC(C)(C)OC(=O)N1CC2CC2(C#Cc2ncccn2)C1
InChIInChI=1S/C16H19N3O2.C11H11N3/c1-15(2,3)21-14(20)19-10-12-9-16(12,11-19)6-5-13-17-7-4-8-18-13;1-4-13-10(14-5-1)2-3-11-6-9(11)7-12-8-11/h4,7-8,12H,9-11H2,1-3H3;1,4-5,9,12H,6-8H2
InChIKeyABRBGKRXKCKEAB-UHFFFAOYSA-N
XLogP2.52
TPSA93.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane with MolForge

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Related Compounds

tert-butyl 3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride
CID 138106317
tert-butyl (3aR)-3a-(trifluoromethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
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5-O-tert-butyl 3a-O-ethyl (3aS)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a,5-dicarboxylate
CID 131847344
1-[(1S,5S)-3-azabicyclo[3.1.0]hexan-1-yl]propan-1-one;tert-butyl (1S,5S)-1-propanoyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride
CID 163536346
tert-butyl 1-benzoyloxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 141032562
(1S,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 167994280
(1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 97291630
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CID 146422919
tert-butyl (3aS,7aR)-3a,7-dimethyl-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate
CID 154779865
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CID 164557759
tert-butyl 3-hydroxy-3-(2-pyridin-2-ylethynyl)azetidine-1-carboxylate
CID 90344395
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CID 90352807

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane?
The IUPAC name of tert-butyl 1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane (CID 157064109) is tert-butyl 1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for tert-butyl 1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for tert-butyl 1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane is C(#CC12CNCC1C2)c1ncccn1.CC(C)(C)OC(=O)N1CC2CC2(C#Cc2ncccn2)C1.
What is the InChIKey of tert-butyl 1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane?
The InChIKey is ABRBGKRXKCKEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2.C11H11N3/c1-15(2,3)21-14(20)19-10-12-9-16(12,11-19)6-5-13-17-7-4-8-18-13;1-4-13-10(14-5-1)2-3-11-6-9(11)7-12-8-11/h4,7-8,12H,9-11H2,1-3H3;1,4-5,9,12H,6-8H2.
What are the key properties of tert-butyl 1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane?
tert-butyl 1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane has a molecular weight of 470.58 g/mol, XLogP of 2.52, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 157064109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).