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

C25H25F5N8O2 — CID 170601109

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

(1S)-1-[(3R)-3-amino-1-[3-[(6-aminopurin-9-yl)methyl]-5-(2,5-difluoro-4-methoxyphenyl)-2-pyridinyl]-4-fluoropiperidin-3-yl]-2,2-difluoroethanol (PubChem CID 170601109) has the molecular formula C25H25F5N8O2 and a molecular weight of 564.52 g/mol. Its IUPAC name is (1S)-1-[(3R)-3-amino-1-[3-[(6-aminopurin-9-yl)methyl]-5-(2,5-difluoro-4-methoxyphenyl)-2-pyridinyl]-4-fluoropiperidin-3-yl]-2,2-difluoroethanol.

Molecular Properties

• Compound Name: (1S)-1-[(3R)-3-amino-1-[3-[(6-aminopurin-9-yl)methyl]-5-(2,5-difluoro-4-methoxyphenyl)-2-pyridinyl]-4-fluoropiperidin-3-yl]-2,2-difluoroethanol
• PubChem CID: 170601109
• Molecular Formula: C25H25F5N8O2
• Molecular Weight: 564.52 g/mol
• Exact Mass: 564.20
• IUPAC Name: (1S)-1-[(3R)-3-amino-1-[3-[(6-aminopurin-9-yl)methyl]-5-(2,5-difluoro-4-methoxyphenyl)-2-pyridinyl]-4-fluoropiperidin-3-yl]-2,2-difluoroethanol
• SMILES: COc1cc(F)c(-c2cnc(N3CCC(F)[C@](N)([C@H](O)C(F)F)C3)c(Cn3cnc4c(N)ncnc43)c2)cc1F
• InChI: InChI=1S/C25H25F5N8O2/c1-40-17-6-15(26)14(5-16(17)27)12-4-13(8-38-11-36-19-22(31)34-10-35-24(19)38)23(33-7-12)37-3-2-18(28)25(32,9-37)20(39)21(29)30/h4-7,10-11,18,20-21,39H,2-3,8-9,32H2,1H3,(H2,31,34,35)/t18?,20-,25+/m1/s1
• InChIKey: DRJJKFVRJZOPKK-ZESTXYGFSA-N
• XLogP: 2.68
• TPSA: 141.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.52
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (1S)-1-[(3R)-3-amino-1-[3-[(6-aminopurin-9-yl)methyl]-5-(2,5-difluoro-4-methoxyphenyl)-2-pyridinyl]-4-fluoropiperidin-3-yl]-2,2-difluoroethanol (CID 170601109) is (1S)-1-[(3R)-3-amino-1-[3-[(6-aminopurin-9-yl)methyl]-5-(2,5-difluoro-4-methoxyphenyl)-2-pyridinyl]-4-fluoropiperidin-3-yl]-2,2-difluoroethanol.

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

The canonical SMILES for (1S)-1-[(3R)-3-amino-1-[3-[(6-aminopurin-9-yl)methyl]-5-(2,5-difluoro-4-methoxyphenyl)-2-pyridinyl]-4-fluoropiperidin-3-yl]-2,2-difluoroethanol is COc1cc(F)c(-c2cnc(N3CCC(F)[C@](N)([C@H](O)C(F)F)C3)c(Cn3cnc4c(N)ncnc43)c2)cc1F.

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

The InChIKey is DRJJKFVRJZOPKK-ZESTXYGFSA-N. The full InChI is InChI=1S/C25H25F5N8O2/c1-40-17-6-15(26)14(5-16(17)27)12-4-13(8-38-11-36-19-22(31)34-10-35-24(19)38)23(33-7-12)37-3-2-18(28)25(32,9-37)20(39)21(29)30/h4-7,10-11,18,20-21,39H,2-3,8-9,32H2,1H3,(H2,31,34,35)/t18?,20-,25+/m1/s1.

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

(1S)-1-[(3R)-3-amino-1-[3-[(6-aminopurin-9-yl)methyl]-5-(2,5-difluoro-4-methoxyphenyl)-2-pyridinyl]-4-fluoropiperidin-3-yl]-2,2-difluoroethanol has a molecular weight of 564.52 g/mol, XLogP of 2.68, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[(3R)-3-amino-1-[3-[(6-aminopurin-9-yl)methyl]-5-(2,5-difluoro-4-methoxyphenyl)-2-pyridinyl]-4-fluoropiperidin-3-yl]-2,2-difluoroethanol is sourced from PubChem (CID 170601109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).