[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]boronic acid;2-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrimidin-4-amine;2-chloropyrimidin-4-amine;methane

C29H36BClN10O2 — CID 160856771

About [6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]boronic acid;2-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrimidin-4-amine;2-chloropyrimidin-4-amine;methane

[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]boronic acid;2-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrimidin-4-amine;2-chloropyrimidin-4-amine;methane (PubChem CID 160856771) has the molecular formula C29H36BClN10O2 and a molecular weight of 602.94 g/mol. Its IUPAC name is [6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]boronic acid;2-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrimidin-4-amine;2-chloropyrimidin-4-amine;methane.

Molecular Properties

• Compound Name: [6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]boronic acid;2-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrimidin-4-amine;2-chloropyrimidin-4-amine;methane
• PubChem CID: 160856771
• Molecular Formula: C29H36BClN10O2
• Molecular Weight: 602.94 g/mol
• Exact Mass: 602.28
• IUPAC Name: [6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]boronic acid;2-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrimidin-4-amine;2-chloropyrimidin-4-amine;methane
• SMILES: C.Nc1ccnc(-c2ccc(N3CC4CC4C3)nc2)n1.Nc1ccnc(Cl)n1.OB(O)c1ccc(N2CC3CC3C2)nc1
• InChI: InChI=1S/C14H15N5.C10H13BN2O2.C4H4ClN3.CH4/c15-12-3-4-16-14(18-12)9-1-2-13(17-6-9)19-7-10-5-11(10)8-19;14-11(15)9-1-2-10(12-4-9)13-5-7-3-8(7)6-13;5-4-7-2-1-3(6)8-4;/h1-4,6,10-11H,5,7-8H2,(H2,15,16,18);1-2,4,7-8,14-15H,3,5-6H2;1-2H,(H2,6,7,8);1H4
• InChIKey: SJYODFMNHREMJP-UHFFFAOYSA-N
• XLogP: 2.14
• TPSA: 176.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.94
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]boronic acid;2-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrimidin-4-amine;2-chloropyrimidin-4-amine;methane?

The IUPAC name of [6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]boronic acid;2-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrimidin-4-amine;2-chloropyrimidin-4-amine;methane (CID 160856771) is [6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]boronic acid;2-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrimidin-4-amine;2-chloropyrimidin-4-amine;methane.

What is the SMILES notation for [6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]boronic acid;2-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrimidin-4-amine;2-chloropyrimidin-4-amine;methane?

The canonical SMILES for [6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]boronic acid;2-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrimidin-4-amine;2-chloropyrimidin-4-amine;methane is C.Nc1ccnc(-c2ccc(N3CC4CC4C3)nc2)n1.Nc1ccnc(Cl)n1.OB(O)c1ccc(N2CC3CC3C2)nc1.

What is the InChIKey of [6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]boronic acid;2-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrimidin-4-amine;2-chloropyrimidin-4-amine;methane?

The InChIKey is SJYODFMNHREMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5.C10H13BN2O2.C4H4ClN3.CH4/c15-12-3-4-16-14(18-12)9-1-2-13(17-6-9)19-7-10-5-11(10)8-19;14-11(15)9-1-2-10(12-4-9)13-5-7-3-8(7)6-13;5-4-7-2-1-3(6)8-4;/h1-4,6,10-11H,5,7-8H2,(H2,15,16,18);1-2,4,7-8,14-15H,3,5-6H2;1-2H,(H2,6,7,8);1H4.

What are the key properties of [6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]boronic acid;2-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrimidin-4-amine;2-chloropyrimidin-4-amine;methane?

[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]boronic acid;2-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrimidin-4-amine;2-chloropyrimidin-4-amine;methane has a molecular weight of 602.94 g/mol, XLogP of 2.14, 4 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]boronic acid;2-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrimidin-4-amine;2-chloropyrimidin-4-amine;methane is sourced from PubChem (CID 160856771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).