N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1-benzofuran-2-sulfonamide

C24H15F2N7O3S — CID 57344894

IUPACN-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1-benzofuran-2-sulfonamide
SMILESO=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F)c1cc2ccccc2o1
InChIInChI=1S/C24H15F2N7O3S/c25-15-7-8-16(33-37(34,35)18-10-13-4-1-2-6-17(13)36-18)19(26)21(15)32-23-14(5-3-9-27-23)20-22-24(30-11-28-20)31-12-29-22/h1-12,33H,(H,27,32)(H,28,29,30,31)
InChIKeyRLIOVQAWYFLLCG-UHFFFAOYSA-N
MW519.49 g/mol
LogP4.98
Rot. Bonds6

About N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1-benzofuran-2-sulfonamide

N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1-benzofuran-2-sulfonamide (PubChem CID 57344894) has the molecular formula C24H15F2N7O3S and a molecular weight of 519.49 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1-benzofuran-2-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1-benzofuran-2-sulfonamide
PubChem CID57344894
Molecular FormulaC24H15F2N7O3S
Molecular Weight519.49 g/mol
Exact Mass519.09
IUPAC NameN-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1-benzofuran-2-sulfonamide
SMILESO=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F)c1cc2ccccc2o1
InChIInChI=1S/C24H15F2N7O3S/c25-15-7-8-16(33-37(34,35)18-10-13-4-1-2-6-17(13)36-18)19(26)21(15)32-23-14(5-3-9-27-23)20-22-24(30-11-28-20)31-12-29-22/h1-12,33H,(H,27,32)(H,28,29,30,31)
InChIKeyRLIOVQAWYFLLCG-UHFFFAOYSA-N
XLogP4.98
TPSA138.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.49
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1-benzofuran-2-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1-benzofuran-2-sulfonamide (CID 57344894) is N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1-benzofuran-2-sulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1-benzofuran-2-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1-benzofuran-2-sulfonamide is O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F)c1cc2ccccc2o1.
What is the InChIKey of N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1-benzofuran-2-sulfonamide?
The InChIKey is RLIOVQAWYFLLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F2N7O3S/c25-15-7-8-16(33-37(34,35)18-10-13-4-1-2-6-17(13)36-18)19(26)21(15)32-23-14(5-3-9-27-23)20-22-24(30-11-28-20)31-12-29-22/h1-12,33H,(H,27,32)(H,28,29,30,31).
What are the key properties of N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1-benzofuran-2-sulfonamide?
N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1-benzofuran-2-sulfonamide has a molecular weight of 519.49 g/mol, XLogP of 4.98, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1-benzofuran-2-sulfonamide is sourced from PubChem (CID 57344894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).