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

C21H14F2N8O2S — CID 127045991

IUPACN-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]pyridine-2-sulfonamide
SMILESO=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F)c1ccccn1
InChIInChI=1S/C21H14F2N8O2S/c22-13-6-7-14(31-34(32,33)15-5-1-2-8-24-15)16(23)18(13)30-20-12(4-3-9-25-20)17-19-21(28-10-26-17)29-11-27-19/h1-11,31H,(H,25,30)(H,26,27,28,29)
InChIKeyAVXOLCIHZKRJSD-UHFFFAOYSA-N
MW480.46 g/mol
LogP3.63
Rot. Bonds6

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

N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]pyridine-2-sulfonamide (PubChem CID 127045991) has the molecular formula C21H14F2N8O2S and a molecular weight of 480.46 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]pyridine-2-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]pyridine-2-sulfonamide
PubChem CID127045991
Molecular FormulaC21H14F2N8O2S
Molecular Weight480.46 g/mol
Exact Mass480.09
IUPAC NameN-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]pyridine-2-sulfonamide
SMILESO=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F)c1ccccn1
InChIInChI=1S/C21H14F2N8O2S/c22-13-6-7-14(31-34(32,33)15-5-1-2-8-24-15)16(23)18(13)30-20-12(4-3-9-25-20)17-19-21(28-10-26-17)29-11-27-19/h1-11,31H,(H,25,30)(H,26,27,28,29)
InChIKeyAVXOLCIHZKRJSD-UHFFFAOYSA-N
XLogP3.63
TPSA138.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.46
LogP ≤ 53.63
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]pyridine-2-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]pyridine-2-sulfonamide (CID 127045991) is N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]pyridine-2-sulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]pyridine-2-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]pyridine-2-sulfonamide is O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F)c1ccccn1.
What is the InChIKey of N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]pyridine-2-sulfonamide?
The InChIKey is AVXOLCIHZKRJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F2N8O2S/c22-13-6-7-14(31-34(32,33)15-5-1-2-8-24-15)16(23)18(13)30-20-12(4-3-9-25-20)17-19-21(28-10-26-17)29-11-27-19/h1-11,31H,(H,25,30)(H,26,27,28,29).
What are the key properties of N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]pyridine-2-sulfonamide?
N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]pyridine-2-sulfonamide has a molecular weight of 480.46 g/mol, XLogP of 3.63, 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]pyridine-2-sulfonamide is sourced from PubChem (CID 127045991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).