3-azabicyclo[3.1.0]hexane;[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]boronic acid;2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-amine;5-bromo-2-chloropyrimidine;3-(5-bromopyrimidin-2-yl)-3-azabicyclo[3.1.0]hexane;2-chloropyrimidin-4-amine;hydrochloride

C44H52BBr2Cl3N18O2 — CID 158014746

IUPAC3-azabicyclo[3.1.0]hexane;[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]boronic acid;2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-amine;5-bromo-2-chloropyrimidine;3-(5-bromopyrimidin-2-yl)-3-azabicyclo[3.1.0]hexane;2-chloropyrimidin-4-amine;hydrochloride
SMILESBrc1cnc(N2CC3CC3C2)nc1.C1NCC2CC12.Cl.Clc1ncc(Br)cn1.Nc1ccnc(-c2cnc(N3CC4CC4C3)nc2)n1.Nc1ccnc(Cl)n1.OB(O)c1cnc(N2CC3CC3C2)nc1
InChIInChI=1S/C13H14N6.C9H12BN3O2.C9H10BrN3.C5H9N.C4H2BrClN2.C4H4ClN3.ClH/c14-11-1-2-15-12(18-11)10-4-16-13(17-5-10)19-6-8-3-9(8)7-19;14-10(15)8-2-11-9(12-3-8)13-4-6-1-7(6)5-13;10-8-2-11-9(12-3-8)13-4-6-1-7(6)5-13;1-4-2-6-3-5(1)4;5-3-1-7-4(6)8-2-3;5-4-7-2-1-3(6)8-4;/h1-2,4-5,8-9H,3,6-7H2,(H2,14,15,18);2-3,6-7,14-15H,1,4-5H2;2-3,6-7H,1,4-5H2;4-6H,1-3H2;1-2H;1-2H,(H2,6,7,8);1H
InChIKeyQFAZVJGLLOODJL-UHFFFAOYSA-N
MW1142.00 g/mol
LogP4.53
Rot. Bonds5

About 3-azabicyclo[3.1.0]hexane;[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]boronic acid;2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-amine;5-bromo-2-chloropyrimidine;3-(5-bromopyrimidin-2-yl)-3-azabicyclo[3.1.0]hexane;2-chloropyrimidin-4-amine;hydrochloride

3-azabicyclo[3.1.0]hexane;[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]boronic acid;2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-amine;5-bromo-2-chloropyrimidine;3-(5-bromopyrimidin-2-yl)-3-azabicyclo[3.1.0]hexane;2-chloropyrimidin-4-amine;hydrochloride (PubChem CID 158014746) has the molecular formula C44H52BBr2Cl3N18O2 and a molecular weight of 1142.00 g/mol. Its IUPAC name is 3-azabicyclo[3.1.0]hexane;[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]boronic acid;2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-amine;5-bromo-2-chloropyrimidine;3-(5-bromopyrimidin-2-yl)-3-azabicyclo[3.1.0]hexane;2-chloropyrimidin-4-amine;hydrochloride.

Molecular Properties

Compound Name3-azabicyclo[3.1.0]hexane;[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]boronic acid;2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-amine;5-bromo-2-chloropyrimidine;3-(5-bromopyrimidin-2-yl)-3-azabicyclo[3.1.0]hexane;2-chloropyrimidin-4-amine;hydrochloride
PubChem CID158014746
Molecular FormulaC44H52BBr2Cl3N18O2
Molecular Weight1142.00 g/mol
Exact Mass1138.20
IUPAC Name3-azabicyclo[3.1.0]hexane;[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]boronic acid;2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-amine;5-bromo-2-chloropyrimidine;3-(5-bromopyrimidin-2-yl)-3-azabicyclo[3.1.0]hexane;2-chloropyrimidin-4-amine;hydrochloride
SMILESBrc1cnc(N2CC3CC3C2)nc1.C1NCC2CC12.Cl.Clc1ncc(Br)cn1.Nc1ccnc(-c2cnc(N3CC4CC4C3)nc2)n1.Nc1ccnc(Cl)n1.OB(O)c1cnc(N2CC3CC3C2)nc1
InChIInChI=1S/C13H14N6.C9H12BN3O2.C9H10BrN3.C5H9N.C4H2BrClN2.C4H4ClN3.ClH/c14-11-1-2-15-12(18-11)10-4-16-13(17-5-10)19-6-8-3-9(8)7-19;14-10(15)8-2-11-9(12-3-8)13-4-6-1-7(6)5-13;10-8-2-11-9(12-3-8)13-4-6-1-7(6)5-13;1-4-2-6-3-5(1)4;5-3-1-7-4(6)8-2-3;5-4-7-2-1-3(6)8-4;/h1-2,4-5,8-9H,3,6-7H2,(H2,14,15,18);2-3,6-7,14-15H,1,4-5H2;2-3,6-7H,1,4-5H2;4-6H,1-3H2;1-2H;1-2H,(H2,6,7,8);1H
InChIKeyQFAZVJGLLOODJL-UHFFFAOYSA-N
XLogP4.53
TPSA268.93 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds5
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001142.00
LogP ≤ 54.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 3-azabicyclo[3.1.0]hexane;[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]boronic acid;2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-amine;5-bromo-2-chloropyrimidine;3-(5-bromopyrimidin-2-yl)-3-azabicyclo[3.1.0]hexane;2-chloropyrimidin-4-amine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-azabicyclo[3.1.0]hexane;[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]boronic acid;2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-amine;5-bromo-2-chloropyrimidine;3-(5-bromopyrimidin-2-yl)-3-azabicyclo[3.1.0]hexane;2-chloropyrimidin-4-amine;hydrochloride?
The IUPAC name of 3-azabicyclo[3.1.0]hexane;[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]boronic acid;2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-amine;5-bromo-2-chloropyrimidine;3-(5-bromopyrimidin-2-yl)-3-azabicyclo[3.1.0]hexane;2-chloropyrimidin-4-amine;hydrochloride (CID 158014746) is 3-azabicyclo[3.1.0]hexane;[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]boronic acid;2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-amine;5-bromo-2-chloropyrimidine;3-(5-bromopyrimidin-2-yl)-3-azabicyclo[3.1.0]hexane;2-chloropyrimidin-4-amine;hydrochloride.
What is the SMILES notation for 3-azabicyclo[3.1.0]hexane;[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]boronic acid;2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-amine;5-bromo-2-chloropyrimidine;3-(5-bromopyrimidin-2-yl)-3-azabicyclo[3.1.0]hexane;2-chloropyrimidin-4-amine;hydrochloride?
The canonical SMILES for 3-azabicyclo[3.1.0]hexane;[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]boronic acid;2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-amine;5-bromo-2-chloropyrimidine;3-(5-bromopyrimidin-2-yl)-3-azabicyclo[3.1.0]hexane;2-chloropyrimidin-4-amine;hydrochloride is Brc1cnc(N2CC3CC3C2)nc1.C1NCC2CC12.Cl.Clc1ncc(Br)cn1.Nc1ccnc(-c2cnc(N3CC4CC4C3)nc2)n1.Nc1ccnc(Cl)n1.OB(O)c1cnc(N2CC3CC3C2)nc1.
What is the InChIKey of 3-azabicyclo[3.1.0]hexane;[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]boronic acid;2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-amine;5-bromo-2-chloropyrimidine;3-(5-bromopyrimidin-2-yl)-3-azabicyclo[3.1.0]hexane;2-chloropyrimidin-4-amine;hydrochloride?
The InChIKey is QFAZVJGLLOODJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6.C9H12BN3O2.C9H10BrN3.C5H9N.C4H2BrClN2.C4H4ClN3.ClH/c14-11-1-2-15-12(18-11)10-4-16-13(17-5-10)19-6-8-3-9(8)7-19;14-10(15)8-2-11-9(12-3-8)13-4-6-1-7(6)5-13;10-8-2-11-9(12-3-8)13-4-6-1-7(6)5-13;1-4-2-6-3-5(1)4;5-3-1-7-4(6)8-2-3;5-4-7-2-1-3(6)8-4;/h1-2,4-5,8-9H,3,6-7H2,(H2,14,15,18);2-3,6-7,14-15H,1,4-5H2;2-3,6-7H,1,4-5H2;4-6H,1-3H2;1-2H;1-2H,(H2,6,7,8);1H.
What are the key properties of 3-azabicyclo[3.1.0]hexane;[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]boronic acid;2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-amine;5-bromo-2-chloropyrimidine;3-(5-bromopyrimidin-2-yl)-3-azabicyclo[3.1.0]hexane;2-chloropyrimidin-4-amine;hydrochloride?
3-azabicyclo[3.1.0]hexane;[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]boronic acid;2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-amine;5-bromo-2-chloropyrimidine;3-(5-bromopyrimidin-2-yl)-3-azabicyclo[3.1.0]hexane;2-chloropyrimidin-4-amine;hydrochloride has a molecular weight of 1142.00 g/mol, XLogP of 4.53, 5 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azabicyclo[3.1.0]hexane;[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]boronic acid;2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-amine;5-bromo-2-chloropyrimidine;3-(5-bromopyrimidin-2-yl)-3-azabicyclo[3.1.0]hexane;2-chloropyrimidin-4-amine;hydrochloride is sourced from PubChem (CID 158014746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).