5-[3-[6-(benzylamino)-2-fluoropurin-9-yl]propyl]-1,2-oxazole-3-sulfonamide

C18H18FN7O3S — CID 164925550

IUPAC5-[3-[6-(benzylamino)-2-fluoropurin-9-yl]propyl]-1,2-oxazole-3-sulfonamide
SMILESNS(=O)(=O)c1cc(CCCn2cnc3c(NCc4ccccc4)nc(F)nc32)on1
InChIInChI=1S/C18H18FN7O3S/c19-18-23-16(21-10-12-5-2-1-3-6-12)15-17(24-18)26(11-22-15)8-4-7-13-9-14(25-29-13)30(20,27)28/h1-3,5-6,9,11H,4,7-8,10H2,(H2,20,27,28)(H,21,23,24)
InChIKeySNPNWEUZBUAXGL-UHFFFAOYSA-N
MW431.45 g/mol
LogP1.85
Rot. Bonds8

About 5-[3-[6-(benzylamino)-2-fluoropurin-9-yl]propyl]-1,2-oxazole-3-sulfonamide

5-[3-[6-(benzylamino)-2-fluoropurin-9-yl]propyl]-1,2-oxazole-3-sulfonamide (PubChem CID 164925550) has the molecular formula C18H18FN7O3S and a molecular weight of 431.45 g/mol. Its IUPAC name is 5-[3-[6-(benzylamino)-2-fluoropurin-9-yl]propyl]-1,2-oxazole-3-sulfonamide.

Molecular Properties

Compound Name5-[3-[6-(benzylamino)-2-fluoropurin-9-yl]propyl]-1,2-oxazole-3-sulfonamide
PubChem CID164925550
Molecular FormulaC18H18FN7O3S
Molecular Weight431.45 g/mol
Exact Mass431.12
IUPAC Name5-[3-[6-(benzylamino)-2-fluoropurin-9-yl]propyl]-1,2-oxazole-3-sulfonamide
SMILESNS(=O)(=O)c1cc(CCCn2cnc3c(NCc4ccccc4)nc(F)nc32)on1
InChIInChI=1S/C18H18FN7O3S/c19-18-23-16(21-10-12-5-2-1-3-6-12)15-17(24-18)26(11-22-15)8-4-7-13-9-14(25-29-13)30(20,27)28/h1-3,5-6,9,11H,4,7-8,10H2,(H2,20,27,28)(H,21,23,24)
InChIKeySNPNWEUZBUAXGL-UHFFFAOYSA-N
XLogP1.85
TPSA141.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[6-(benzylamino)-2-fluoropurin-9-yl]propyl]-1,2-oxazole-3-sulfonamide?
The IUPAC name of 5-[3-[6-(benzylamino)-2-fluoropurin-9-yl]propyl]-1,2-oxazole-3-sulfonamide (CID 164925550) is 5-[3-[6-(benzylamino)-2-fluoropurin-9-yl]propyl]-1,2-oxazole-3-sulfonamide.
What is the SMILES notation for 5-[3-[6-(benzylamino)-2-fluoropurin-9-yl]propyl]-1,2-oxazole-3-sulfonamide?
The canonical SMILES for 5-[3-[6-(benzylamino)-2-fluoropurin-9-yl]propyl]-1,2-oxazole-3-sulfonamide is NS(=O)(=O)c1cc(CCCn2cnc3c(NCc4ccccc4)nc(F)nc32)on1.
What is the InChIKey of 5-[3-[6-(benzylamino)-2-fluoropurin-9-yl]propyl]-1,2-oxazole-3-sulfonamide?
The InChIKey is SNPNWEUZBUAXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN7O3S/c19-18-23-16(21-10-12-5-2-1-3-6-12)15-17(24-18)26(11-22-15)8-4-7-13-9-14(25-29-13)30(20,27)28/h1-3,5-6,9,11H,4,7-8,10H2,(H2,20,27,28)(H,21,23,24).
What are the key properties of 5-[3-[6-(benzylamino)-2-fluoropurin-9-yl]propyl]-1,2-oxazole-3-sulfonamide?
5-[3-[6-(benzylamino)-2-fluoropurin-9-yl]propyl]-1,2-oxazole-3-sulfonamide has a molecular weight of 431.45 g/mol, XLogP of 1.85, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[6-(benzylamino)-2-fluoropurin-9-yl]propyl]-1,2-oxazole-3-sulfonamide is sourced from PubChem (CID 164925550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).