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-difluorophenol

C24H24F4N8O2 — CID 164850536

IUPAC4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenol
SMILESNc1ncnc2c1ncn2Cc1cc(-c2cc(F)c(O)cc2F)ncc1N1CCC[C@](N)([C@H](O)C(F)F)C1
InChIInChI=1S/C24H24F4N8O2/c25-14-6-18(37)15(26)5-13(14)16-4-12(8-36-11-34-19-22(29)32-10-33-23(19)36)17(7-31-16)35-3-1-2-24(30,9-35)20(38)21(27)28/h4-7,10-11,20-21,37-38H,1-3,8-9,30H2,(H2,29,32,33)/t20-,24-/m1/s1
InChIKeyOFESRDMDAGNRKY-HYBUGGRVSA-N
MW532.50 g/mol
LogP2.43
Rot. Bonds6

About 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-difluorophenol

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-difluorophenol (PubChem CID 164850536) has the molecular formula C24H24F4N8O2 and a molecular weight of 532.50 g/mol. Its IUPAC name is 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-difluorophenol.

Molecular Properties

Compound Name4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenol
PubChem CID164850536
Molecular FormulaC24H24F4N8O2
Molecular Weight532.50 g/mol
Exact Mass532.20
IUPAC Name4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenol
SMILESNc1ncnc2c1ncn2Cc1cc(-c2cc(F)c(O)cc2F)ncc1N1CCC[C@](N)([C@H](O)C(F)F)C1
InChIInChI=1S/C24H24F4N8O2/c25-14-6-18(37)15(26)5-13(14)16-4-12(8-36-11-34-19-22(29)32-10-33-23(19)36)17(7-31-16)35-3-1-2-24(30,9-35)20(38)21(27)28/h4-7,10-11,20-21,37-38H,1-3,8-9,30H2,(H2,29,32,33)/t20-,24-/m1/s1
InChIKeyOFESRDMDAGNRKY-HYBUGGRVSA-N
XLogP2.43
TPSA152.23 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.50
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 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-difluorophenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-difluorophenol?
The IUPAC name of 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-difluorophenol (CID 164850536) is 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-difluorophenol.
What is the SMILES notation for 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-difluorophenol?
The canonical SMILES for 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-difluorophenol is Nc1ncnc2c1ncn2Cc1cc(-c2cc(F)c(O)cc2F)ncc1N1CCC[C@](N)([C@H](O)C(F)F)C1.
What is the InChIKey of 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-difluorophenol?
The InChIKey is OFESRDMDAGNRKY-HYBUGGRVSA-N. The full InChI is InChI=1S/C24H24F4N8O2/c25-14-6-18(37)15(26)5-13(14)16-4-12(8-36-11-34-19-22(29)32-10-33-23(19)36)17(7-31-16)35-3-1-2-24(30,9-35)20(38)21(27)28/h4-7,10-11,20-21,37-38H,1-3,8-9,30H2,(H2,29,32,33)/t20-,24-/m1/s1.
What are the key properties of 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-difluorophenol?
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-difluorophenol has a molecular weight of 532.50 g/mol, XLogP of 2.43, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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-difluorophenol is sourced from PubChem (CID 164850536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).