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

C28H28BClF4N10O2 — CID 159062147

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

2-chloropyrimidin-4-amine;[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]boronic acid;2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrimidin-4-amine (PubChem CID 159062147) has the molecular formula C28H28BClF4N10O2 and a molecular weight of 658.86 g/mol. Its IUPAC name is 2-chloropyrimidin-4-amine;[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]boronic acid;2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-chloropyrimidin-4-amine;[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]boronic acid;2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrimidin-4-amine
• PubChem CID: 159062147
• Molecular Formula: C28H28BClF4N10O2
• Molecular Weight: 658.86 g/mol
• Exact Mass: 658.21
• IUPAC Name: 2-chloropyrimidin-4-amine;[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]boronic acid;2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrimidin-4-amine
• SMILES: Nc1ccnc(-c2ccc(N3CC4C(C3)C4(F)F)nc2)n1.Nc1ccnc(Cl)n1.OB(O)c1ccc(N2CC3C(C2)C3(F)F)nc1
• InChI: InChI=1S/C14H13F2N5.C10H11BF2N2O2.C4H4ClN3/c15-14(16)9-6-21(7-10(9)14)12-2-1-8(5-19-12)13-18-4-3-11(17)20-13;12-10(13)7-4-15(5-8(7)10)9-2-1-6(3-14-9)11(16)17;5-4-7-2-1-3(6)8-4/h1-5,9-10H,6-7H2,(H2,17,18,20);1-3,7-8,16-17H,4-5H2;1-2H,(H2,6,7,8)
• InChIKey: JYPJWLDCDSCVOM-UHFFFAOYSA-N
• XLogP: 2.00
• TPSA: 176.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.86
LogP ≤ 5	2.00
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 2-chloropyrimidin-4-amine;[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]boronic acid;2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrimidin-4-amine?

The IUPAC name of 2-chloropyrimidin-4-amine;[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]boronic acid;2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrimidin-4-amine (CID 159062147) is 2-chloropyrimidin-4-amine;[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]boronic acid;2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrimidin-4-amine.

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

The canonical SMILES for 2-chloropyrimidin-4-amine;[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]boronic acid;2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrimidin-4-amine is Nc1ccnc(-c2ccc(N3CC4C(C3)C4(F)F)nc2)n1.Nc1ccnc(Cl)n1.OB(O)c1ccc(N2CC3C(C2)C3(F)F)nc1.

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

The InChIKey is JYPJWLDCDSCVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2N5.C10H11BF2N2O2.C4H4ClN3/c15-14(16)9-6-21(7-10(9)14)12-2-1-8(5-19-12)13-18-4-3-11(17)20-13;12-10(13)7-4-15(5-8(7)10)9-2-1-6(3-14-9)11(16)17;5-4-7-2-1-3(6)8-4/h1-5,9-10H,6-7H2,(H2,17,18,20);1-3,7-8,16-17H,4-5H2;1-2H,(H2,6,7,8).

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

2-chloropyrimidin-4-amine;[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]boronic acid;2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrimidin-4-amine has a molecular weight of 658.86 g/mol, XLogP of 2.00, 4 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloropyrimidin-4-amine;[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]boronic acid;2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrimidin-4-amine is sourced from PubChem (CID 159062147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).