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

C27H45N5 — CID 155405221

IUPAC3-propan-2-yl-8-[2-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane
SMILESCC(C)C1CCC(N2CCC(c3nccc(N4C5CCC4CN(C(C)C)C5)n3)CC2)CC1
InChIInChI=1S/C27H45N5/c1-19(2)21-5-7-23(8-6-21)30-15-12-22(13-16-30)27-28-14-11-26(29-27)32-24-9-10-25(32)18-31(17-24)20(3)4/h11,14,19-25H,5-10,12-13,15-18H2,1-4H3
InChIKeyGSOXWHNSCADDOK-UHFFFAOYSA-N
MW439.69 g/mol
LogP4.93
Rot. Bonds5

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

3-propan-2-yl-8-[2-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane (PubChem CID 155405221) has the molecular formula C27H45N5 and a molecular weight of 439.69 g/mol. Its IUPAC name is 3-propan-2-yl-8-[2-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-propan-2-yl-8-[2-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane
PubChem CID155405221
Molecular FormulaC27H45N5
Molecular Weight439.69 g/mol
Exact Mass439.37
IUPAC Name3-propan-2-yl-8-[2-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane
SMILESCC(C)C1CCC(N2CCC(c3nccc(N4C5CCC4CN(C(C)C)C5)n3)CC2)CC1
InChIInChI=1S/C27H45N5/c1-19(2)21-5-7-23(8-6-21)30-15-12-22(13-16-30)27-28-14-11-26(29-27)32-24-9-10-25(32)18-31(17-24)20(3)4/h11,14,19-25H,5-10,12-13,15-18H2,1-4H3
InChIKeyGSOXWHNSCADDOK-UHFFFAOYSA-N
XLogP4.93
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.69
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-8-[2-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane?
The IUPAC name of 3-propan-2-yl-8-[2-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane (CID 155405221) is 3-propan-2-yl-8-[2-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane.
What is the SMILES notation for 3-propan-2-yl-8-[2-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane?
The canonical SMILES for 3-propan-2-yl-8-[2-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane is CC(C)C1CCC(N2CCC(c3nccc(N4C5CCC4CN(C(C)C)C5)n3)CC2)CC1.
What is the InChIKey of 3-propan-2-yl-8-[2-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane?
The InChIKey is GSOXWHNSCADDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N5/c1-19(2)21-5-7-23(8-6-21)30-15-12-22(13-16-30)27-28-14-11-26(29-27)32-24-9-10-25(32)18-31(17-24)20(3)4/h11,14,19-25H,5-10,12-13,15-18H2,1-4H3.
What are the key properties of 3-propan-2-yl-8-[2-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane?
3-propan-2-yl-8-[2-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 439.69 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-8-[2-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 155405221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).