3-[2-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)methyl]-2-fluoropurin-9-yl]ethyl]piperidine-1-sulfonamide

C22H24FN7O4S — CID 87274723

IUPAC3-[2-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)methyl]-2-fluoropurin-9-yl]ethyl]piperidine-1-sulfonamide
SMILESC#Cc1cc2c(cc1Cc1nc3c(N)nc(F)nc3n1CCC1CCCN(S(N)(=O)=O)C1)OCO2
InChIInChI=1S/C22H24FN7O4S/c1-2-14-8-16-17(34-12-33-16)9-15(14)10-18-26-19-20(24)27-22(23)28-21(19)30(18)7-5-13-4-3-6-29(11-13)35(25,31)32/h1,8-9,13H,3-7,10-12H2,(H2,24,27,28)(H2,25,31,32)
InChIKeyJXNSGFSEVYFUJX-UHFFFAOYSA-N
MW501.54 g/mol
LogP1.15
Rot. Bonds6

About 3-[2-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)methyl]-2-fluoropurin-9-yl]ethyl]piperidine-1-sulfonamide

3-[2-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)methyl]-2-fluoropurin-9-yl]ethyl]piperidine-1-sulfonamide (PubChem CID 87274723) has the molecular formula C22H24FN7O4S and a molecular weight of 501.54 g/mol. Its IUPAC name is 3-[2-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)methyl]-2-fluoropurin-9-yl]ethyl]piperidine-1-sulfonamide.

Molecular Properties

Compound Name3-[2-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)methyl]-2-fluoropurin-9-yl]ethyl]piperidine-1-sulfonamide
PubChem CID87274723
Molecular FormulaC22H24FN7O4S
Molecular Weight501.54 g/mol
Exact Mass501.16
IUPAC Name3-[2-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)methyl]-2-fluoropurin-9-yl]ethyl]piperidine-1-sulfonamide
SMILESC#Cc1cc2c(cc1Cc1nc3c(N)nc(F)nc3n1CCC1CCCN(S(N)(=O)=O)C1)OCO2
InChIInChI=1S/C22H24FN7O4S/c1-2-14-8-16-17(34-12-33-16)9-15(14)10-18-26-19-20(24)27-22(23)28-21(19)30(18)7-5-13-4-3-6-29(11-13)35(25,31)32/h1,8-9,13H,3-7,10-12H2,(H2,24,27,28)(H2,25,31,32)
InChIKeyJXNSGFSEVYFUJX-UHFFFAOYSA-N
XLogP1.15
TPSA151.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.54
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)methyl]-2-fluoropurin-9-yl]ethyl]piperidine-1-sulfonamide?
The IUPAC name of 3-[2-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)methyl]-2-fluoropurin-9-yl]ethyl]piperidine-1-sulfonamide (CID 87274723) is 3-[2-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)methyl]-2-fluoropurin-9-yl]ethyl]piperidine-1-sulfonamide.
What is the SMILES notation for 3-[2-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)methyl]-2-fluoropurin-9-yl]ethyl]piperidine-1-sulfonamide?
The canonical SMILES for 3-[2-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)methyl]-2-fluoropurin-9-yl]ethyl]piperidine-1-sulfonamide is C#Cc1cc2c(cc1Cc1nc3c(N)nc(F)nc3n1CCC1CCCN(S(N)(=O)=O)C1)OCO2.
What is the InChIKey of 3-[2-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)methyl]-2-fluoropurin-9-yl]ethyl]piperidine-1-sulfonamide?
The InChIKey is JXNSGFSEVYFUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN7O4S/c1-2-14-8-16-17(34-12-33-16)9-15(14)10-18-26-19-20(24)27-22(23)28-21(19)30(18)7-5-13-4-3-6-29(11-13)35(25,31)32/h1,8-9,13H,3-7,10-12H2,(H2,24,27,28)(H2,25,31,32).
What are the key properties of 3-[2-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)methyl]-2-fluoropurin-9-yl]ethyl]piperidine-1-sulfonamide?
3-[2-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)methyl]-2-fluoropurin-9-yl]ethyl]piperidine-1-sulfonamide has a molecular weight of 501.54 g/mol, XLogP of 1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)methyl]-2-fluoropurin-9-yl]ethyl]piperidine-1-sulfonamide is sourced from PubChem (CID 87274723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).