8-[6-[4-(1-cyclobutylethyl)piperazin-1-yl]pyrimidin-4-yl]-3-(1-methylcyclopropyl)oxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene

C25H31N5O — CID 123930604

About 8-[6-[4-(1-cyclobutylethyl)piperazin-1-yl]pyrimidin-4-yl]-3-(1-methylcyclopropyl)oxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene

8-[6-[4-(1-cyclobutylethyl)piperazin-1-yl]pyrimidin-4-yl]-3-(1-methylcyclopropyl)oxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene (PubChem CID 123930604) has the molecular formula C25H31N5O and a molecular weight of 417.56 g/mol. Its IUPAC name is 8-[6-[4-(1-cyclobutylethyl)piperazin-1-yl]pyrimidin-4-yl]-3-(1-methylcyclopropyl)oxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene.

Molecular Properties

• Compound Name: 8-[6-[4-(1-cyclobutylethyl)piperazin-1-yl]pyrimidin-4-yl]-3-(1-methylcyclopropyl)oxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene
• PubChem CID: 123930604
• Molecular Formula: C25H31N5O
• Molecular Weight: 417.56 g/mol
• Exact Mass: 417.25
• IUPAC Name: 8-[6-[4-(1-cyclobutylethyl)piperazin-1-yl]pyrimidin-4-yl]-3-(1-methylcyclopropyl)oxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene
• SMILES: CC(C1CCC1)N1CCN(c2cc(C3=Nc4ccc(OC5(C)CC5)cc43)ncn2)CC1
• InChI: InChI=1S/C25H31N5O/c1-17(18-4-3-5-18)29-10-12-30(13-11-29)23-15-22(26-16-27-23)24-20-14-19(6-7-21(20)28-24)31-25(2)8-9-25/h6-7,14-18H,3-5,8-13H2,1-2H3
• InChIKey: ZSFUZANQKGDMST-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 53.85 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.56
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-[6-[4-(1-cyclobutylethyl)piperazin-1-yl]pyrimidin-4-yl]-3-(1-methylcyclopropyl)oxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene?

The IUPAC name of 8-[6-[4-(1-cyclobutylethyl)piperazin-1-yl]pyrimidin-4-yl]-3-(1-methylcyclopropyl)oxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene (CID 123930604) is 8-[6-[4-(1-cyclobutylethyl)piperazin-1-yl]pyrimidin-4-yl]-3-(1-methylcyclopropyl)oxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene.

What is the SMILES notation for 8-[6-[4-(1-cyclobutylethyl)piperazin-1-yl]pyrimidin-4-yl]-3-(1-methylcyclopropyl)oxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene?

The canonical SMILES for 8-[6-[4-(1-cyclobutylethyl)piperazin-1-yl]pyrimidin-4-yl]-3-(1-methylcyclopropyl)oxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene is CC(C1CCC1)N1CCN(c2cc(C3=Nc4ccc(OC5(C)CC5)cc43)ncn2)CC1.

What is the InChIKey of 8-[6-[4-(1-cyclobutylethyl)piperazin-1-yl]pyrimidin-4-yl]-3-(1-methylcyclopropyl)oxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene?

The InChIKey is ZSFUZANQKGDMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O/c1-17(18-4-3-5-18)29-10-12-30(13-11-29)23-15-22(26-16-27-23)24-20-14-19(6-7-21(20)28-24)31-25(2)8-9-25/h6-7,14-18H,3-5,8-13H2,1-2H3.

What are the key properties of 8-[6-[4-(1-cyclobutylethyl)piperazin-1-yl]pyrimidin-4-yl]-3-(1-methylcyclopropyl)oxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene?

8-[6-[4-(1-cyclobutylethyl)piperazin-1-yl]pyrimidin-4-yl]-3-(1-methylcyclopropyl)oxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene has a molecular weight of 417.56 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[6-[4-(1-cyclobutylethyl)piperazin-1-yl]pyrimidin-4-yl]-3-(1-methylcyclopropyl)oxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene is sourced from PubChem (CID 123930604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).