[6-(3-azabicyclo[3.1.0]hexan-3-yl)-5-methyl-3-pyridinyl]boronic acid;2-chloropyrimidin-4-amine;hydroxy(rhenio)xenon

C15H20BClN5O3ReXe — CID 144952707

IUPAC[6-(3-azabicyclo[3.1.0]hexan-3-yl)-5-methyl-3-pyridinyl]boronic acid;2-chloropyrimidin-4-amine;hydroxy(rhenio)xenon
SMILESCc1cc(B(O)O)cnc1N1CC2CC2C1.Nc1ccnc(Cl)n1.O[Xe][Re]
InChIInChI=1S/C11H15BN2O2.C4H4ClN3.HOXe.Re/c1-7-2-10(12(15)16)4-13-11(7)14-5-8-3-9(8)6-14;5-4-7-2-1-3(6)8-4;1-2;/h2,4,8-9,15-16H,3,5-6H2,1H3;1-2H,(H2,6,7,8);1H;
InChIKeyVRPKHLRPBCDTEX-UHFFFAOYSA-N
MW682.12 g/mol
LogP-0.32
Rot. Bonds2

About [6-(3-azabicyclo[3.1.0]hexan-3-yl)-5-methyl-3-pyridinyl]boronic acid;2-chloropyrimidin-4-amine;hydroxy(rhenio)xenon

[6-(3-azabicyclo[3.1.0]hexan-3-yl)-5-methyl-3-pyridinyl]boronic acid;2-chloropyrimidin-4-amine;hydroxy(rhenio)xenon (PubChem CID 144952707) has the molecular formula C15H20BClN5O3ReXe and a molecular weight of 682.12 g/mol. Its IUPAC name is [6-(3-azabicyclo[3.1.0]hexan-3-yl)-5-methyl-3-pyridinyl]boronic acid;2-chloropyrimidin-4-amine;hydroxy(rhenio)xenon.

Molecular Properties

Compound Name[6-(3-azabicyclo[3.1.0]hexan-3-yl)-5-methyl-3-pyridinyl]boronic acid;2-chloropyrimidin-4-amine;hydroxy(rhenio)xenon
PubChem CID144952707
Molecular FormulaC15H20BClN5O3ReXe
Molecular Weight682.12 g/mol
Exact Mass682.99
IUPAC Name[6-(3-azabicyclo[3.1.0]hexan-3-yl)-5-methyl-3-pyridinyl]boronic acid;2-chloropyrimidin-4-amine;hydroxy(rhenio)xenon
SMILESCc1cc(B(O)O)cnc1N1CC2CC2C1.Nc1ccnc(Cl)n1.O[Xe][Re]
InChIInChI=1S/C11H15BN2O2.C4H4ClN3.HOXe.Re/c1-7-2-10(12(15)16)4-13-11(7)14-5-8-3-9(8)6-14;5-4-7-2-1-3(6)8-4;1-2;/h2,4,8-9,15-16H,3,5-6H2,1H3;1-2H,(H2,6,7,8);1H;
InChIKeyVRPKHLRPBCDTEX-UHFFFAOYSA-N
XLogP-0.32
TPSA128.62 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500682.12
LogP ≤ 5-0.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-(4-Methylpiperazin-1-yl)-2-pyridin-3-ylpyrimidine
CID 3234580
4-(4-methylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)pyrimidin-2-amine
CID 112885082
4-[4-(Pyridin-3-ylmethyl)piperazin-1-yl]-2,6-dipyrrolidin-1-ylpyrimidine
CID 134136688
4-(4-methylpiperidin-1-yl)-N-(2-pyridin-3-ylethyl)pyrimidin-2-amine
CID 162660041
5-[2-[4-Ethyl-6-[4-(2-methylprop-1-enyl)piperidin-1-yl]pyrimidin-5-yl]ethynyl]pyridin-2-amine
CID 58073704
5-[2-(4-Ethyl-6-pyrrolidin-1-ylpyrimidin-5-yl)ethynyl]pyridin-2-amine
CID 58073744
(4-Cyclopropyl-pyridin-2-yl)-[2-((R)-2-methyl-pyrrolidin-1-yl)-6-piperidin-4-yl-pyrimidin-4-yl]-amine
CID 117685503
5-[(3,4-Dimethylpyridin-1-ium-1-yl)methyl]-2-methylpyrimidin-4-amine chloride
CID 24892504
(4-Methyl-pyridin-2-yl)-(6-piperidin-4-yl-2-pyrrolidin-1-yl-pyrimidin-4-yl)-amine
CID 117685288
3-({[(2-ethyl-5-pyrimidinyl)methyl]amino}methyl)-N,N-dimethyl-2-pyridinamine
CID 28811060
4-N-cyclopropyl-6-[4-[[2-(methylamino)-3-pyridinyl]methyl]piperazin-1-yl]pyrimidine-2,4-diamine
CID 56702372
N-methyl-6-[2-[(pyridin-3-ylmethylamino)methyl]pyrrolidin-1-yl]pyrimidin-4-amine
CID 72144337

Frequently Asked Questions

What is the IUPAC name of [6-(3-azabicyclo[3.1.0]hexan-3-yl)-5-methyl-3-pyridinyl]boronic acid;2-chloropyrimidin-4-amine;hydroxy(rhenio)xenon?
The IUPAC name of [6-(3-azabicyclo[3.1.0]hexan-3-yl)-5-methyl-3-pyridinyl]boronic acid;2-chloropyrimidin-4-amine;hydroxy(rhenio)xenon (CID 144952707) is [6-(3-azabicyclo[3.1.0]hexan-3-yl)-5-methyl-3-pyridinyl]boronic acid;2-chloropyrimidin-4-amine;hydroxy(rhenio)xenon.
What is the SMILES notation for [6-(3-azabicyclo[3.1.0]hexan-3-yl)-5-methyl-3-pyridinyl]boronic acid;2-chloropyrimidin-4-amine;hydroxy(rhenio)xenon?
The canonical SMILES for [6-(3-azabicyclo[3.1.0]hexan-3-yl)-5-methyl-3-pyridinyl]boronic acid;2-chloropyrimidin-4-amine;hydroxy(rhenio)xenon is Cc1cc(B(O)O)cnc1N1CC2CC2C1.Nc1ccnc(Cl)n1.O[Xe][Re].
What is the InChIKey of [6-(3-azabicyclo[3.1.0]hexan-3-yl)-5-methyl-3-pyridinyl]boronic acid;2-chloropyrimidin-4-amine;hydroxy(rhenio)xenon?
The InChIKey is VRPKHLRPBCDTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BN2O2.C4H4ClN3.HOXe.Re/c1-7-2-10(12(15)16)4-13-11(7)14-5-8-3-9(8)6-14;5-4-7-2-1-3(6)8-4;1-2;/h2,4,8-9,15-16H,3,5-6H2,1H3;1-2H,(H2,6,7,8);1H;.
What are the key properties of [6-(3-azabicyclo[3.1.0]hexan-3-yl)-5-methyl-3-pyridinyl]boronic acid;2-chloropyrimidin-4-amine;hydroxy(rhenio)xenon?
[6-(3-azabicyclo[3.1.0]hexan-3-yl)-5-methyl-3-pyridinyl]boronic acid;2-chloropyrimidin-4-amine;hydroxy(rhenio)xenon has a molecular weight of 682.12 g/mol, XLogP of -0.32, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-azabicyclo[3.1.0]hexan-3-yl)-5-methyl-3-pyridinyl]boronic acid;2-chloropyrimidin-4-amine;hydroxy(rhenio)xenon is sourced from PubChem (CID 144952707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).