(2S)-3-[[9-[[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]-4-methoxypiperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]propane-1,2-diol

C29H34F4N8O5 — CID 176722587

About (2S)-3-[[9-[[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]-4-methoxypiperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]propane-1,2-diol

(2S)-3-[[9-[[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]-4-methoxypiperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]propane-1,2-diol (PubChem CID 176722587) has the molecular formula C29H34F4N8O5 and a molecular weight of 650.63 g/mol. Its IUPAC name is (2S)-3-[[9-[[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]-4-methoxypiperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]propane-1,2-diol.

Molecular Properties

• Compound Name: (2S)-3-[[9-[[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]-4-methoxypiperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]propane-1,2-diol
• PubChem CID: 176722587
• Molecular Formula: C29H34F4N8O5
• Molecular Weight: 650.63 g/mol
• Exact Mass: 650.26
• IUPAC Name: (2S)-3-[[9-[[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]-4-methoxypiperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]propane-1,2-diol
• SMILES: COc1cc(F)c(-c2cc(Cn3cnc4c(NC[C@H](O)CO)ncnc43)c(N3CCC(OC)[C@](N)([C@H](O)C(F)F)C3)cn2)cc1F
• InChI: InChI=1S/C29H34F4N8O5/c1-45-22-7-18(30)17(6-19(22)31)20-5-15(10-41-14-39-24-27(36-8-16(43)11-42)37-13-38-28(24)41)21(9-35-20)40-4-3-23(46-2)29(34,12-40)25(44)26(32)33/h5-7,9,13-14,16,23,25-26,42-44H,3-4,8,10-12,34H2,1-2H3,(H,36,37,38)/t16-,23?,25+,29-/m0/s1
• InChIKey: RPJFNAVAFNUJEI-XVPLXBROSA-N
• XLogP: 1.54
• TPSA: 176.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.63
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[9-[[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]-4-methoxypiperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]propane-1,2-diol?

The IUPAC name of (2S)-3-[[9-[[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]-4-methoxypiperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]propane-1,2-diol (CID 176722587) is (2S)-3-[[9-[[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]-4-methoxypiperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]propane-1,2-diol.

What is the SMILES notation for (2S)-3-[[9-[[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]-4-methoxypiperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]propane-1,2-diol?

The canonical SMILES for (2S)-3-[[9-[[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]-4-methoxypiperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]propane-1,2-diol is COc1cc(F)c(-c2cc(Cn3cnc4c(NC[C@H](O)CO)ncnc43)c(N3CCC(OC)[C@](N)([C@H](O)C(F)F)C3)cn2)cc1F.

What is the InChIKey of (2S)-3-[[9-[[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]-4-methoxypiperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]propane-1,2-diol?

The InChIKey is RPJFNAVAFNUJEI-XVPLXBROSA-N. The full InChI is InChI=1S/C29H34F4N8O5/c1-45-22-7-18(30)17(6-19(22)31)20-5-15(10-41-14-39-24-27(36-8-16(43)11-42)37-13-38-28(24)41)21(9-35-20)40-4-3-23(46-2)29(34,12-40)25(44)26(32)33/h5-7,9,13-14,16,23,25-26,42-44H,3-4,8,10-12,34H2,1-2H3,(H,36,37,38)/t16-,23?,25+,29-/m0/s1.

What are the key properties of (2S)-3-[[9-[[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]-4-methoxypiperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]propane-1,2-diol?

(2S)-3-[[9-[[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]-4-methoxypiperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]propane-1,2-diol has a molecular weight of 650.63 g/mol, XLogP of 1.54, 12 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[[9-[[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]-4-methoxypiperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]propane-1,2-diol is sourced from PubChem (CID 176722587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).