1-[(3R)-3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-4-(2,5-difluoro-4-methoxyphenyl)phenyl]piperidin-3-yl]-2,2-difluoroethanol

C26H27F4N7O2 — CID 170347847

About 1-[(3R)-3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-4-(2,5-difluoro-4-methoxyphenyl)phenyl]piperidin-3-yl]-2,2-difluoroethanol

1-[(3R)-3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-4-(2,5-difluoro-4-methoxyphenyl)phenyl]piperidin-3-yl]-2,2-difluoroethanol (PubChem CID 170347847) has the molecular formula C26H27F4N7O2 and a molecular weight of 545.54 g/mol. Its IUPAC name is 1-[(3R)-3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-4-(2,5-difluoro-4-methoxyphenyl)phenyl]piperidin-3-yl]-2,2-difluoroethanol.

Molecular Properties

• Compound Name: 1-[(3R)-3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-4-(2,5-difluoro-4-methoxyphenyl)phenyl]piperidin-3-yl]-2,2-difluoroethanol
• PubChem CID: 170347847
• Molecular Formula: C26H27F4N7O2
• Molecular Weight: 545.54 g/mol
• Exact Mass: 545.22
• IUPAC Name: 1-[(3R)-3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-4-(2,5-difluoro-4-methoxyphenyl)phenyl]piperidin-3-yl]-2,2-difluoroethanol
• SMILES: COc1cc(F)c(-c2ccc(N3CCC[C@](N)(C(O)C(F)F)C3)c(Cn3cnc4c(N)ncnc43)c2)cc1F
• InChI: InChI=1S/C26H27F4N7O2/c1-39-20-9-17(27)16(8-18(20)28)14-3-4-19(36-6-2-5-26(32,11-36)22(38)23(29)30)15(7-14)10-37-13-35-21-24(31)33-12-34-25(21)37/h3-4,7-9,12-13,22-23,38H,2,5-6,10-11,32H2,1H3,(H2,31,33,34)/t22?,26-/m1/s1
• InChIKey: RFWMLZMYFYRTDX-ZWAGFTRDSA-N
• XLogP: 3.33
• TPSA: 128.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.54
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-4-(2,5-difluoro-4-methoxyphenyl)phenyl]piperidin-3-yl]-2,2-difluoroethanol?

The IUPAC name of 1-[(3R)-3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-4-(2,5-difluoro-4-methoxyphenyl)phenyl]piperidin-3-yl]-2,2-difluoroethanol (CID 170347847) is 1-[(3R)-3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-4-(2,5-difluoro-4-methoxyphenyl)phenyl]piperidin-3-yl]-2,2-difluoroethanol.

What is the SMILES notation for 1-[(3R)-3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-4-(2,5-difluoro-4-methoxyphenyl)phenyl]piperidin-3-yl]-2,2-difluoroethanol?

The canonical SMILES for 1-[(3R)-3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-4-(2,5-difluoro-4-methoxyphenyl)phenyl]piperidin-3-yl]-2,2-difluoroethanol is COc1cc(F)c(-c2ccc(N3CCC[C@](N)(C(O)C(F)F)C3)c(Cn3cnc4c(N)ncnc43)c2)cc1F.

What is the InChIKey of 1-[(3R)-3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-4-(2,5-difluoro-4-methoxyphenyl)phenyl]piperidin-3-yl]-2,2-difluoroethanol?

The InChIKey is RFWMLZMYFYRTDX-ZWAGFTRDSA-N. The full InChI is InChI=1S/C26H27F4N7O2/c1-39-20-9-17(27)16(8-18(20)28)14-3-4-19(36-6-2-5-26(32,11-36)22(38)23(29)30)15(7-14)10-37-13-35-21-24(31)33-12-34-25(21)37/h3-4,7-9,12-13,22-23,38H,2,5-6,10-11,32H2,1H3,(H2,31,33,34)/t22?,26-/m1/s1.

What are the key properties of 1-[(3R)-3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-4-(2,5-difluoro-4-methoxyphenyl)phenyl]piperidin-3-yl]-2,2-difluoroethanol?

1-[(3R)-3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-4-(2,5-difluoro-4-methoxyphenyl)phenyl]piperidin-3-yl]-2,2-difluoroethanol has a molecular weight of 545.54 g/mol, XLogP of 3.33, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-4-(2,5-difluoro-4-methoxyphenyl)phenyl]piperidin-3-yl]-2,2-difluoroethanol is sourced from PubChem (CID 170347847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).