methyl 2-[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]acetate

C27H28F4N8O4 — CID 175664935

About methyl 2-[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]acetate

methyl 2-[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]acetate (PubChem CID 175664935) has the molecular formula C27H28F4N8O4 and a molecular weight of 604.57 g/mol. Its IUPAC name is methyl 2-[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]acetate
• PubChem CID: 175664935
• Molecular Formula: C27H28F4N8O4
• Molecular Weight: 604.57 g/mol
• Exact Mass: 604.22
• IUPAC Name: methyl 2-[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]acetate
• SMILES: COC(=O)COc1cc(F)c(-c2cc(Cn3cnc4c(N)ncnc43)c(N3CCC[C@](N)([C@H](O)C(F)F)C3)cn2)cc1F
• InChI: InChI=1S/C27H28F4N8O4/c1-42-21(40)10-43-20-7-16(28)15(6-17(20)29)18-5-14(9-39-13-37-22-25(32)35-12-36-26(22)39)19(8-34-18)38-4-2-3-27(33,11-38)23(41)24(30)31/h5-8,12-13,23-24,41H,2-4,9-11,33H2,1H3,(H2,32,35,36)/t23-,27-/m1/s1
• InChIKey: XVBUVZAYTMVGBT-YIXXDRMTSA-N
• XLogP: 2.27
• TPSA: 167.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.57
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of methyl 2-[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]acetate (CID 175664935) is methyl 2-[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]acetate.

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

The canonical SMILES for methyl 2-[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]acetate is COC(=O)COc1cc(F)c(-c2cc(Cn3cnc4c(N)ncnc43)c(N3CCC[C@](N)([C@H](O)C(F)F)C3)cn2)cc1F.

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

The InChIKey is XVBUVZAYTMVGBT-YIXXDRMTSA-N. The full InChI is InChI=1S/C27H28F4N8O4/c1-42-21(40)10-43-20-7-16(28)15(6-17(20)29)18-5-14(9-39-13-37-22-25(32)35-12-36-26(22)39)19(8-34-18)38-4-2-3-27(33,11-38)23(41)24(30)31/h5-8,12-13,23-24,41H,2-4,9-11,33H2,1H3,(H2,32,35,36)/t23-,27-/m1/s1.

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

methyl 2-[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]acetate has a molecular weight of 604.57 g/mol, XLogP of 2.27, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]acetate is sourced from PubChem (CID 175664935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).