6-[(6-bromo-3-pyridinyl)methyl]-3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane

C26H27BrN8 — CID 164992939

About 6-[(6-bromo-3-pyridinyl)methyl]-3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane

6-[(6-bromo-3-pyridinyl)methyl]-3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 164992939) has the molecular formula C26H27BrN8 and a molecular weight of 531.46 g/mol. Its IUPAC name is 6-[(6-bromo-3-pyridinyl)methyl]-3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

• Compound Name: 6-[(6-bromo-3-pyridinyl)methyl]-3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane
• PubChem CID: 164992939
• Molecular Formula: C26H27BrN8
• Molecular Weight: 531.46 g/mol
• Exact Mass: 530.15
• IUPAC Name: 6-[(6-bromo-3-pyridinyl)methyl]-3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane
• SMILES: Cc1cc(Cc2cc(C)[nH]n2)nc(-c2ccc(N3CC4CC(C3)N4Cc3ccc(Br)nc3)nc2)n1
• InChI: InChI=1S/C26H27BrN8/c1-16-7-20(9-21-8-17(2)32-33-21)31-26(30-16)19-4-6-25(29-12-19)34-14-22-10-23(15-34)35(22)13-18-3-5-24(27)28-11-18/h3-8,11-12,22-23H,9-10,13-15H2,1-2H3,(H,32,33)
• InChIKey: MIAWYBVSLXFSTR-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 86.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.46
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(6-bromo-3-pyridinyl)methyl]-3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane?

The IUPAC name of 6-[(6-bromo-3-pyridinyl)methyl]-3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane (CID 164992939) is 6-[(6-bromo-3-pyridinyl)methyl]-3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane.

What is the SMILES notation for 6-[(6-bromo-3-pyridinyl)methyl]-3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane?

The canonical SMILES for 6-[(6-bromo-3-pyridinyl)methyl]-3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane is Cc1cc(Cc2cc(C)[nH]n2)nc(-c2ccc(N3CC4CC(C3)N4Cc3ccc(Br)nc3)nc2)n1.

What is the InChIKey of 6-[(6-bromo-3-pyridinyl)methyl]-3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane?

The InChIKey is MIAWYBVSLXFSTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN8/c1-16-7-20(9-21-8-17(2)32-33-21)31-26(30-16)19-4-6-25(29-12-19)34-14-22-10-23(15-34)35(22)13-18-3-5-24(27)28-11-18/h3-8,11-12,22-23H,9-10,13-15H2,1-2H3,(H,32,33).

What are the key properties of 6-[(6-bromo-3-pyridinyl)methyl]-3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane?

6-[(6-bromo-3-pyridinyl)methyl]-3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 531.46 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(6-bromo-3-pyridinyl)methyl]-3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 164992939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).