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

C20H13F2N7O2S2 — CID 57344794

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]thiophene-2-sulfonamide
SMILESO=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F)c1cccs1
InChIInChI=1S/C20H13F2N7O2S2/c21-12-5-6-13(29-33(30,31)14-4-2-8-32-14)15(22)17(12)28-19-11(3-1-7-23-19)16-18-20(26-9-24-16)27-10-25-18/h1-10,29H,(H,23,28)(H,24,25,26,27)
InChIKeyAUPADWFQWOIWBW-UHFFFAOYSA-N
MW485.50 g/mol
LogP4.30
Rot. Bonds6

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

N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]thiophene-2-sulfonamide (PubChem CID 57344794) has the molecular formula C20H13F2N7O2S2 and a molecular weight of 485.50 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]thiophene-2-sulfonamide
PubChem CID57344794
Molecular FormulaC20H13F2N7O2S2
Molecular Weight485.50 g/mol
Exact Mass485.05
IUPAC NameN-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]thiophene-2-sulfonamide
SMILESO=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F)c1cccs1
InChIInChI=1S/C20H13F2N7O2S2/c21-12-5-6-13(29-33(30,31)14-4-2-8-32-14)15(22)17(12)28-19-11(3-1-7-23-19)16-18-20(26-9-24-16)27-10-25-18/h1-10,29H,(H,23,28)(H,24,25,26,27)
InChIKeyAUPADWFQWOIWBW-UHFFFAOYSA-N
XLogP4.30
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.50
LogP ≤ 54.30
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]thiophene-2-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]thiophene-2-sulfonamide (CID 57344794) is N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]thiophene-2-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]thiophene-2-sulfonamide is O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F)c1cccs1.
What is the InChIKey of N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]thiophene-2-sulfonamide?
The InChIKey is AUPADWFQWOIWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F2N7O2S2/c21-12-5-6-13(29-33(30,31)14-4-2-8-32-14)15(22)17(12)28-19-11(3-1-7-23-19)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]thiophene-2-sulfonamide?
N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]thiophene-2-sulfonamide has a molecular weight of 485.50 g/mol, XLogP of 4.30, 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]thiophene-2-sulfonamide is sourced from PubChem (CID 57344794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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