3-propan-2-yl-8-[5-[2-(1-propyltriazol-4-yl)ethyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane

C20H31N7 — CID 155409295

IUPAC3-propan-2-yl-8-[5-[2-(1-propyltriazol-4-yl)ethyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane
SMILESCCCn1cc(CCc2cnc(N3C4CCC3CN(C(C)C)C4)nc2)nn1
InChIInChI=1S/C20H31N7/c1-4-9-26-12-17(23-24-26)6-5-16-10-21-20(22-11-16)27-18-7-8-19(27)14-25(13-18)15(2)3/h10-12,15,18-19H,4-9,13-14H2,1-3H3
InChIKeyKZSXXULTURSUEL-UHFFFAOYSA-N
MW369.52 g/mol
LogP2.32
Rot. Bonds7

About 3-propan-2-yl-8-[5-[2-(1-propyltriazol-4-yl)ethyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane

3-propan-2-yl-8-[5-[2-(1-propyltriazol-4-yl)ethyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane (PubChem CID 155409295) has the molecular formula C20H31N7 and a molecular weight of 369.52 g/mol. Its IUPAC name is 3-propan-2-yl-8-[5-[2-(1-propyltriazol-4-yl)ethyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-propan-2-yl-8-[5-[2-(1-propyltriazol-4-yl)ethyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane
PubChem CID155409295
Molecular FormulaC20H31N7
Molecular Weight369.52 g/mol
Exact Mass369.26
IUPAC Name3-propan-2-yl-8-[5-[2-(1-propyltriazol-4-yl)ethyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane
SMILESCCCn1cc(CCc2cnc(N3C4CCC3CN(C(C)C)C4)nc2)nn1
InChIInChI=1S/C20H31N7/c1-4-9-26-12-17(23-24-26)6-5-16-10-21-20(22-11-16)27-18-7-8-19(27)14-25(13-18)15(2)3/h10-12,15,18-19H,4-9,13-14H2,1-3H3
InChIKeyKZSXXULTURSUEL-UHFFFAOYSA-N
XLogP2.32
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.52
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-propan-2-yl-8-[5-[2-(1-propyltriazol-4-yl)ethyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-8-[5-[2-(1-propyltriazol-4-yl)ethyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane?
The IUPAC name of 3-propan-2-yl-8-[5-[2-(1-propyltriazol-4-yl)ethyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane (CID 155409295) is 3-propan-2-yl-8-[5-[2-(1-propyltriazol-4-yl)ethyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane.
What is the SMILES notation for 3-propan-2-yl-8-[5-[2-(1-propyltriazol-4-yl)ethyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane?
The canonical SMILES for 3-propan-2-yl-8-[5-[2-(1-propyltriazol-4-yl)ethyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane is CCCn1cc(CCc2cnc(N3C4CCC3CN(C(C)C)C4)nc2)nn1.
What is the InChIKey of 3-propan-2-yl-8-[5-[2-(1-propyltriazol-4-yl)ethyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane?
The InChIKey is KZSXXULTURSUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N7/c1-4-9-26-12-17(23-24-26)6-5-16-10-21-20(22-11-16)27-18-7-8-19(27)14-25(13-18)15(2)3/h10-12,15,18-19H,4-9,13-14H2,1-3H3.
What are the key properties of 3-propan-2-yl-8-[5-[2-(1-propyltriazol-4-yl)ethyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane?
3-propan-2-yl-8-[5-[2-(1-propyltriazol-4-yl)ethyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 369.52 g/mol, XLogP of 2.32, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-8-[5-[2-(1-propyltriazol-4-yl)ethyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 155409295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).