2-(5,7-difluoro-1H-indol-3-yl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-9-propylpurin-6-amine

C25H28F2N6 — CID 158504905

About 2-(5,7-difluoro-1H-indol-3-yl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-9-propylpurin-6-amine

2-(5,7-difluoro-1H-indol-3-yl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-9-propylpurin-6-amine (PubChem CID 158504905) has the molecular formula C25H28F2N6 and a molecular weight of 450.54 g/mol. Its IUPAC name is 2-(5,7-difluoro-1H-indol-3-yl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-9-propylpurin-6-amine.

Molecular Properties

• Compound Name: 2-(5,7-difluoro-1H-indol-3-yl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-9-propylpurin-6-amine
• PubChem CID: 158504905
• Molecular Formula: C25H28F2N6
• Molecular Weight: 450.54 g/mol
• Exact Mass: 450.23
• IUPAC Name: 2-(5,7-difluoro-1H-indol-3-yl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-9-propylpurin-6-amine
• SMILES: CCCn1cnc2c(N[C@@H]3C4CCC(CC4)[C@H]3C)nc(-c3c[nH]c4c(F)cc(F)cc34)nc21
• InChI: InChI=1S/C25H28F2N6/c1-3-8-33-12-29-22-24(30-20-13(2)14-4-6-15(20)7-5-14)31-23(32-25(22)33)18-11-28-21-17(18)9-16(26)10-19(21)27/h9-15,20,28H,3-8H2,1-2H3,(H,30,31,32)/t13-,14?,15?,20+/m1/s1
• InChIKey: NPZHVPYSVATRSP-HVDWVVFDSA-N
• XLogP: 5.90
• TPSA: 71.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.54
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(5,7-difluoro-1H-indol-3-yl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-9-propylpurin-6-amine?

The IUPAC name of 2-(5,7-difluoro-1H-indol-3-yl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-9-propylpurin-6-amine (CID 158504905) is 2-(5,7-difluoro-1H-indol-3-yl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-9-propylpurin-6-amine.

What is the SMILES notation for 2-(5,7-difluoro-1H-indol-3-yl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-9-propylpurin-6-amine?

The canonical SMILES for 2-(5,7-difluoro-1H-indol-3-yl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-9-propylpurin-6-amine is CCCn1cnc2c(N[C@@H]3C4CCC(CC4)[C@H]3C)nc(-c3c[nH]c4c(F)cc(F)cc34)nc21.

What is the InChIKey of 2-(5,7-difluoro-1H-indol-3-yl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-9-propylpurin-6-amine?

The InChIKey is NPZHVPYSVATRSP-HVDWVVFDSA-N. The full InChI is InChI=1S/C25H28F2N6/c1-3-8-33-12-29-22-24(30-20-13(2)14-4-6-15(20)7-5-14)31-23(32-25(22)33)18-11-28-21-17(18)9-16(26)10-19(21)27/h9-15,20,28H,3-8H2,1-2H3,(H,30,31,32)/t13-,14?,15?,20+/m1/s1.

What are the key properties of 2-(5,7-difluoro-1H-indol-3-yl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-9-propylpurin-6-amine?

2-(5,7-difluoro-1H-indol-3-yl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-9-propylpurin-6-amine has a molecular weight of 450.54 g/mol, XLogP of 5.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5,7-difluoro-1H-indol-3-yl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-9-propylpurin-6-amine is sourced from PubChem (CID 158504905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).