8-[5-[[4-(2-methylpropyl)piperazin-1-yl]methyl]pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane

C22H38N6 — CID 167109879

About 8-[5-[[4-(2-methylpropyl)piperazin-1-yl]methyl]pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane

8-[5-[[4-(2-methylpropyl)piperazin-1-yl]methyl]pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane (PubChem CID 167109879) has the molecular formula C22H38N6 and a molecular weight of 386.59 g/mol. Its IUPAC name is 8-[5-[[4-(2-methylpropyl)piperazin-1-yl]methyl]pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

• Compound Name: 8-[5-[[4-(2-methylpropyl)piperazin-1-yl]methyl]pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane
• PubChem CID: 167109879
• Molecular Formula: C22H38N6
• Molecular Weight: 386.59 g/mol
• Exact Mass: 386.32
• IUPAC Name: 8-[5-[[4-(2-methylpropyl)piperazin-1-yl]methyl]pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane
• SMILES: CC(C)CN1CCN(Cc2cnc(N3C4CCC3CN(C(C)C)C4)nc2)CC1
• InChI: InChI=1S/C22H38N6/c1-17(2)13-25-7-9-26(10-8-25)14-19-11-23-22(24-12-19)28-20-5-6-21(28)16-27(15-20)18(3)4/h11-12,17-18,20-21H,5-10,13-16H2,1-4H3
• InChIKey: BIMOQUOFKCCDCS-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 38.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.59
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-[5-[[4-(2-methylpropyl)piperazin-1-yl]methyl]pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane?

The IUPAC name of 8-[5-[[4-(2-methylpropyl)piperazin-1-yl]methyl]pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane (CID 167109879) is 8-[5-[[4-(2-methylpropyl)piperazin-1-yl]methyl]pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane.

What is the SMILES notation for 8-[5-[[4-(2-methylpropyl)piperazin-1-yl]methyl]pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane?

The canonical SMILES for 8-[5-[[4-(2-methylpropyl)piperazin-1-yl]methyl]pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane is CC(C)CN1CCN(Cc2cnc(N3C4CCC3CN(C(C)C)C4)nc2)CC1.

What is the InChIKey of 8-[5-[[4-(2-methylpropyl)piperazin-1-yl]methyl]pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane?

The InChIKey is BIMOQUOFKCCDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N6/c1-17(2)13-25-7-9-26(10-8-25)14-19-11-23-22(24-12-19)28-20-5-6-21(28)16-27(15-20)18(3)4/h11-12,17-18,20-21H,5-10,13-16H2,1-4H3.

What are the key properties of 8-[5-[[4-(2-methylpropyl)piperazin-1-yl]methyl]pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane?

8-[5-[[4-(2-methylpropyl)piperazin-1-yl]methyl]pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 386.59 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[5-[[4-(2-methylpropyl)piperazin-1-yl]methyl]pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 167109879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).