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

C20H13F2N7O3S — CID 56965341

IUPACN-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]furan-3-sulfonamide
SMILESO=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F)c1ccoc1
InChIInChI=1S/C20H13F2N7O3S/c21-13-3-4-14(29-33(30,31)11-5-7-32-8-11)15(22)17(13)28-19-12(2-1-6-23-19)16-18-20(26-9-24-16)27-10-25-18/h1-10,29H,(H,23,28)(H,24,25,26,27)
InChIKeyACIXGVIVJZJKNT-UHFFFAOYSA-N
MW469.43 g/mol
LogP3.83
Rot. Bonds6

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

N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]furan-3-sulfonamide (PubChem CID 56965341) has the molecular formula C20H13F2N7O3S and a molecular weight of 469.43 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]furan-3-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]furan-3-sulfonamide
PubChem CID56965341
Molecular FormulaC20H13F2N7O3S
Molecular Weight469.43 g/mol
Exact Mass469.08
IUPAC NameN-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]furan-3-sulfonamide
SMILESO=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F)c1ccoc1
InChIInChI=1S/C20H13F2N7O3S/c21-13-3-4-14(29-33(30,31)11-5-7-32-8-11)15(22)17(13)28-19-12(2-1-6-23-19)16-18-20(26-9-24-16)27-10-25-18/h1-10,29H,(H,23,28)(H,24,25,26,27)
InChIKeyACIXGVIVJZJKNT-UHFFFAOYSA-N
XLogP3.83
TPSA138.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.43
LogP ≤ 53.83
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]furan-3-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]furan-3-sulfonamide (CID 56965341) is N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]furan-3-sulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]furan-3-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]furan-3-sulfonamide is O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F)c1ccoc1.
What is the InChIKey of N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]furan-3-sulfonamide?
The InChIKey is ACIXGVIVJZJKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F2N7O3S/c21-13-3-4-14(29-33(30,31)11-5-7-32-8-11)15(22)17(13)28-19-12(2-1-6-23-19)16-18-20(26-9-24-16)27-10-25-18/h1-10,29H,(H,23,28)(H,24,25,26,27).
What are the key properties of N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]furan-3-sulfonamide?
N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]furan-3-sulfonamide has a molecular weight of 469.43 g/mol, XLogP of 3.83, 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]furan-3-sulfonamide is sourced from PubChem (CID 56965341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).