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

C25H26F4N8O2 — CID 170356208

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

2-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol (PubChem CID 170356208) has the molecular formula C25H26F4N8O2 and a molecular weight of 546.53 g/mol. Its IUPAC name is 2-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol.

Molecular Properties

• Compound Name: 2-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol
• PubChem CID: 170356208
• Molecular Formula: C25H26F4N8O2
• Molecular Weight: 546.53 g/mol
• Exact Mass: 546.21
• IUPAC Name: 2-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol
• SMILES: COc1cc(F)c(-c2cc(Cn3cnc4c(N)ncnc43)c(N3CCC[C@](N)(C(F)(F)CO)C3)cn2)cc1F
• InChI: InChI=1S/C25H26F4N8O2/c1-39-20-7-16(26)15(6-17(20)27)18-5-14(9-37-13-35-21-22(30)33-12-34-23(21)37)19(8-32-18)36-4-2-3-24(31,10-36)25(28,29)11-38/h5-8,12-13,38H,2-4,9-11,31H2,1H3,(H2,30,33,34)/t24-/m1/s1
• InChIKey: RVPQMZJGOOJZTR-XMMPIXPASA-N
• XLogP: 2.73
• TPSA: 141.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.53
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol (CID 170356208) is 2-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol.

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

The canonical SMILES for 2-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol is COc1cc(F)c(-c2cc(Cn3cnc4c(N)ncnc43)c(N3CCC[C@](N)(C(F)(F)CO)C3)cn2)cc1F.

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

The InChIKey is RVPQMZJGOOJZTR-XMMPIXPASA-N. The full InChI is InChI=1S/C25H26F4N8O2/c1-39-20-7-16(26)15(6-17(20)27)18-5-14(9-37-13-35-21-22(30)33-12-34-23(21)37)19(8-32-18)36-4-2-3-24(31,10-36)25(28,29)11-38/h5-8,12-13,38H,2-4,9-11,31H2,1H3,(H2,30,33,34)/t24-/m1/s1.

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

2-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol has a molecular weight of 546.53 g/mol, XLogP of 2.73, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol is sourced from PubChem (CID 170356208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).