3-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]aniline;[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]boronic acid;2-chloropyrimidin-4-amine

C28H32BClN10O2 — CID 161451602

About 3-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]aniline;[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]boronic acid;2-chloropyrimidin-4-amine

3-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]aniline;[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]boronic acid;2-chloropyrimidin-4-amine (PubChem CID 161451602) has the molecular formula C28H32BClN10O2 and a molecular weight of 586.90 g/mol. Its IUPAC name is 3-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]aniline;[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]boronic acid;2-chloropyrimidin-4-amine.

Molecular Properties

• Compound Name: 3-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]aniline;[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]boronic acid;2-chloropyrimidin-4-amine
• PubChem CID: 161451602
• Molecular Formula: C28H32BClN10O2
• Molecular Weight: 586.90 g/mol
• Exact Mass: 586.25
• IUPAC Name: 3-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]aniline;[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]boronic acid;2-chloropyrimidin-4-amine
• SMILES: Nc1cccc(-c2cnc(N3CC4CC4C3)nc2)c1.Nc1ccnc(Cl)n1.OB(O)c1cnc(N2CC3CC3C2)nc1
• InChI: InChI=1S/C15H16N4.C9H12BN3O2.C4H4ClN3/c16-14-3-1-2-10(5-14)13-6-17-15(18-7-13)19-8-11-4-12(11)9-19;14-10(15)8-2-11-9(12-3-8)13-4-6-1-7(6)5-13;5-4-7-2-1-3(6)8-4/h1-3,5-7,11-12H,4,8-9,16H2;2-3,6-7,14-15H,1,4-5H2;1-2H,(H2,6,7,8)
• InChIKey: WAPIZKYOZQQAPJ-UHFFFAOYSA-N
• XLogP: 1.51
• TPSA: 176.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.90
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]aniline;[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]boronic acid;2-chloropyrimidin-4-amine?

The IUPAC name of 3-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]aniline;[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]boronic acid;2-chloropyrimidin-4-amine (CID 161451602) is 3-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]aniline;[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]boronic acid;2-chloropyrimidin-4-amine.

What is the SMILES notation for 3-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]aniline;[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]boronic acid;2-chloropyrimidin-4-amine?

The canonical SMILES for 3-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]aniline;[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]boronic acid;2-chloropyrimidin-4-amine is Nc1cccc(-c2cnc(N3CC4CC4C3)nc2)c1.Nc1ccnc(Cl)n1.OB(O)c1cnc(N2CC3CC3C2)nc1.

What is the InChIKey of 3-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]aniline;[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]boronic acid;2-chloropyrimidin-4-amine?

The InChIKey is WAPIZKYOZQQAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4.C9H12BN3O2.C4H4ClN3/c16-14-3-1-2-10(5-14)13-6-17-15(18-7-13)19-8-11-4-12(11)9-19;14-10(15)8-2-11-9(12-3-8)13-4-6-1-7(6)5-13;5-4-7-2-1-3(6)8-4/h1-3,5-7,11-12H,4,8-9,16H2;2-3,6-7,14-15H,1,4-5H2;1-2H,(H2,6,7,8).

What are the key properties of 3-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]aniline;[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]boronic acid;2-chloropyrimidin-4-amine?

3-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]aniline;[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]boronic acid;2-chloropyrimidin-4-amine has a molecular weight of 586.90 g/mol, XLogP of 1.51, 4 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]aniline;[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]boronic acid;2-chloropyrimidin-4-amine is sourced from PubChem (CID 161451602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).