3-chloro-5-[[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)purin-9-yl]methyl]-4-(trifluoromethyl)phenol

C27H31ClF3N7O2 — CID 178012320

About 3-chloro-5-[[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)purin-9-yl]methyl]-4-(trifluoromethyl)phenol

3-chloro-5-[[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)purin-9-yl]methyl]-4-(trifluoromethyl)phenol (PubChem CID 178012320) has the molecular formula C27H31ClF3N7O2 and a molecular weight of 578.04 g/mol. Its IUPAC name is 3-chloro-5-[[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)purin-9-yl]methyl]-4-(trifluoromethyl)phenol.

Molecular Properties

• Compound Name: 3-chloro-5-[[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)purin-9-yl]methyl]-4-(trifluoromethyl)phenol
• PubChem CID: 178012320
• Molecular Formula: C27H31ClF3N7O2
• Molecular Weight: 578.04 g/mol
• Exact Mass: 577.22
• IUPAC Name: 3-chloro-5-[[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)purin-9-yl]methyl]-4-(trifluoromethyl)phenol
• SMILES: Oc1cc(Cl)c(C(F)(F)F)c(Cn2cnc3c(OCC45CCCN4CCC5)nc(N4CC5CCC(C4)N5)nc32)c1
• InChI: InChI=1S/C27H31ClF3N7O2/c28-20-10-19(39)9-16(21(20)27(29,30)31)11-37-15-32-22-23(37)34-25(36-12-17-3-4-18(13-36)33-17)35-24(22)40-14-26-5-1-7-38(26)8-2-6-26/h9-10,15,17-18,33,39H,1-8,11-14H2
• InChIKey: FSXIWTKZEAGWBN-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 91.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.04
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)purin-9-yl]methyl]-4-(trifluoromethyl)phenol?

The IUPAC name of 3-chloro-5-[[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)purin-9-yl]methyl]-4-(trifluoromethyl)phenol (CID 178012320) is 3-chloro-5-[[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)purin-9-yl]methyl]-4-(trifluoromethyl)phenol.

What is the SMILES notation for 3-chloro-5-[[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)purin-9-yl]methyl]-4-(trifluoromethyl)phenol?

The canonical SMILES for 3-chloro-5-[[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)purin-9-yl]methyl]-4-(trifluoromethyl)phenol is Oc1cc(Cl)c(C(F)(F)F)c(Cn2cnc3c(OCC45CCCN4CCC5)nc(N4CC5CCC(C4)N5)nc32)c1.

What is the InChIKey of 3-chloro-5-[[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)purin-9-yl]methyl]-4-(trifluoromethyl)phenol?

The InChIKey is FSXIWTKZEAGWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClF3N7O2/c28-20-10-19(39)9-16(21(20)27(29,30)31)11-37-15-32-22-23(37)34-25(36-12-17-3-4-18(13-36)33-17)35-24(22)40-14-26-5-1-7-38(26)8-2-6-26/h9-10,15,17-18,33,39H,1-8,11-14H2.

What are the key properties of 3-chloro-5-[[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)purin-9-yl]methyl]-4-(trifluoromethyl)phenol?

3-chloro-5-[[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)purin-9-yl]methyl]-4-(trifluoromethyl)phenol has a molecular weight of 578.04 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)purin-9-yl]methyl]-4-(trifluoromethyl)phenol is sourced from PubChem (CID 178012320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).