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

C24H24F4N8O — CID 170601042

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

(1S)-1-[(3R)-3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-6-(3,4-difluorophenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol (PubChem CID 170601042) has the molecular formula C24H24F4N8O and a molecular weight of 516.50 g/mol. Its IUPAC name is (1S)-1-[(3R)-3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-6-(3,4-difluorophenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol.

Molecular Properties

• Compound Name: (1S)-1-[(3R)-3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-6-(3,4-difluorophenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol
• PubChem CID: 170601042
• Molecular Formula: C24H24F4N8O
• Molecular Weight: 516.50 g/mol
• Exact Mass: 516.20
• IUPAC Name: (1S)-1-[(3R)-3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-6-(3,4-difluorophenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol
• SMILES: Nc1ncnc2c1ncn2Cc1nc(-c2ccc(F)c(F)c2)ccc1N1CCC[C@](N)([C@H](O)C(F)F)C1
• InChI: InChI=1S/C24H24F4N8O/c25-14-3-2-13(8-15(14)26)16-4-5-18(35-7-1-6-24(30,10-35)20(37)21(27)28)17(34-16)9-36-12-33-19-22(29)31-11-32-23(19)36/h2-5,8,11-12,20-21,37H,1,6-7,9-10,30H2,(H2,29,31,32)/t20-,24-/m1/s1
• InChIKey: RYZILENZMMZNKG-HYBUGGRVSA-N
• XLogP: 2.72
• TPSA: 132.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.50
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (1S)-1-[(3R)-3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-6-(3,4-difluorophenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol (CID 170601042) is (1S)-1-[(3R)-3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-6-(3,4-difluorophenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol.

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

The canonical SMILES for (1S)-1-[(3R)-3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-6-(3,4-difluorophenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol is Nc1ncnc2c1ncn2Cc1nc(-c2ccc(F)c(F)c2)ccc1N1CCC[C@](N)([C@H](O)C(F)F)C1.

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

The InChIKey is RYZILENZMMZNKG-HYBUGGRVSA-N. The full InChI is InChI=1S/C24H24F4N8O/c25-14-3-2-13(8-15(14)26)16-4-5-18(35-7-1-6-24(30,10-35)20(37)21(27)28)17(34-16)9-36-12-33-19-22(29)31-11-32-23(19)36/h2-5,8,11-12,20-21,37H,1,6-7,9-10,30H2,(H2,29,31,32)/t20-,24-/m1/s1.

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

(1S)-1-[(3R)-3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-6-(3,4-difluorophenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol has a molecular weight of 516.50 g/mol, XLogP of 2.72, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[(3R)-3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-6-(3,4-difluorophenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol is sourced from PubChem (CID 170601042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).