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

C19H12F2N8O2S2 — CID 127045769

IUPACN-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1,3-thiazole-2-sulfonamide
SMILESO=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F)c1nccs1
InChIInChI=1S/C19H12F2N8O2S2/c20-11-3-4-12(29-33(30,31)19-23-6-7-32-19)13(21)15(11)28-17-10(2-1-5-22-17)14-16-18(26-8-24-14)27-9-25-16/h1-9,29H,(H,22,28)(H,24,25,26,27)
InChIKeyXKEIGURBFSAWSQ-UHFFFAOYSA-N
MW486.49 g/mol
LogP3.69
Rot. Bonds6

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

N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1,3-thiazole-2-sulfonamide (PubChem CID 127045769) has the molecular formula C19H12F2N8O2S2 and a molecular weight of 486.49 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1,3-thiazole-2-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1,3-thiazole-2-sulfonamide
PubChem CID127045769
Molecular FormulaC19H12F2N8O2S2
Molecular Weight486.49 g/mol
Exact Mass486.05
IUPAC NameN-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1,3-thiazole-2-sulfonamide
SMILESO=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F)c1nccs1
InChIInChI=1S/C19H12F2N8O2S2/c20-11-3-4-12(29-33(30,31)19-23-6-7-32-19)13(21)15(11)28-17-10(2-1-5-22-17)14-16-18(26-8-24-14)27-9-25-16/h1-9,29H,(H,22,28)(H,24,25,26,27)
InChIKeyXKEIGURBFSAWSQ-UHFFFAOYSA-N
XLogP3.69
TPSA138.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.49
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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]-1,3-thiazole-2-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1,3-thiazole-2-sulfonamide (CID 127045769) is N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1,3-thiazole-2-sulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1,3-thiazole-2-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1,3-thiazole-2-sulfonamide is O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F)c1nccs1.
What is the InChIKey of N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1,3-thiazole-2-sulfonamide?
The InChIKey is XKEIGURBFSAWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F2N8O2S2/c20-11-3-4-12(29-33(30,31)19-23-6-7-32-19)13(21)15(11)28-17-10(2-1-5-22-17)14-16-18(26-8-24-14)27-9-25-16/h1-9,29H,(H,22,28)(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]-1,3-thiazole-2-sulfonamide?
N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1,3-thiazole-2-sulfonamide has a molecular weight of 486.49 g/mol, XLogP of 3.69, 6 rotatable bonds, 3 hydrogen bond donors, and 9 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]-1,3-thiazole-2-sulfonamide is sourced from PubChem (CID 127045769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).