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

C25H41N5 — CID 167109955

IUPAC3-methyl-8-[5-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane
SMILESCC(C)C1CCC(N2CCC(c3cnc(N4C5CCC4CN(C)C5)nc3)CC2)CC1
InChIInChI=1S/C25H41N5/c1-18(2)19-4-6-22(7-5-19)29-12-10-20(11-13-29)21-14-26-25(27-15-21)30-23-8-9-24(30)17-28(3)16-23/h14-15,18-20,22-24H,4-13,16-17H2,1-3H3
InChIKeyHOKPYXYHPXHCHD-UHFFFAOYSA-N
MW411.64 g/mol
LogP4.15
Rot. Bonds4

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

3-methyl-8-[5-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane (PubChem CID 167109955) has the molecular formula C25H41N5 and a molecular weight of 411.64 g/mol. Its IUPAC name is 3-methyl-8-[5-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-methyl-8-[5-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane
PubChem CID167109955
Molecular FormulaC25H41N5
Molecular Weight411.64 g/mol
Exact Mass411.34
IUPAC Name3-methyl-8-[5-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane
SMILESCC(C)C1CCC(N2CCC(c3cnc(N4C5CCC4CN(C)C5)nc3)CC2)CC1
InChIInChI=1S/C25H41N5/c1-18(2)19-4-6-22(7-5-19)29-12-10-20(11-13-29)21-14-26-25(27-15-21)30-23-8-9-24(30)17-28(3)16-23/h14-15,18-20,22-24H,4-13,16-17H2,1-3H3
InChIKeyHOKPYXYHPXHCHD-UHFFFAOYSA-N
XLogP4.15
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.64
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-[5-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane?
The IUPAC name of 3-methyl-8-[5-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane (CID 167109955) is 3-methyl-8-[5-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane.
What is the SMILES notation for 3-methyl-8-[5-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane?
The canonical SMILES for 3-methyl-8-[5-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane is CC(C)C1CCC(N2CCC(c3cnc(N4C5CCC4CN(C)C5)nc3)CC2)CC1.
What is the InChIKey of 3-methyl-8-[5-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane?
The InChIKey is HOKPYXYHPXHCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N5/c1-18(2)19-4-6-22(7-5-19)29-12-10-20(11-13-29)21-14-26-25(27-15-21)30-23-8-9-24(30)17-28(3)16-23/h14-15,18-20,22-24H,4-13,16-17H2,1-3H3.
What are the key properties of 3-methyl-8-[5-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane?
3-methyl-8-[5-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 411.64 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-[5-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 167109955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).