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

IUPAC8-[5-[[4-(2-methylpropyl)piperazin-1-yl]methyl]pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane
SMILESCC(C)CN1CCN(Cc2cnc(N3C4CCC3CN(C(C)C)C4)nc2)CC1
InChIInChI=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
InChIKeyBIMOQUOFKCCDCS-UHFFFAOYSA-N
MW386.59 g/mol
LogP2.31
Rot. Bonds6

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 Name8-[5-[[4-(2-methylpropyl)piperazin-1-yl]methyl]pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane
PubChem CID167109879
Molecular FormulaC22H38N6
Molecular Weight386.59 g/mol
Exact Mass386.32
IUPAC Name8-[5-[[4-(2-methylpropyl)piperazin-1-yl]methyl]pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane
SMILESCC(C)CN1CCN(Cc2cnc(N3C4CCC3CN(C(C)C)C4)nc2)CC1
InChIInChI=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
InChIKeyBIMOQUOFKCCDCS-UHFFFAOYSA-N
XLogP2.31
TPSA38.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.59
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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).