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

C19H13F2N9O2S — CID 127045770

IUPACN-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1H-pyrazole-4-sulfonamide
SMILESO=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F)c1cn[nH]c1
InChIInChI=1S/C19H13F2N9O2S/c20-12-3-4-13(30-33(31,32)10-6-27-28-7-10)14(21)16(12)29-18-11(2-1-5-22-18)15-17-19(25-8-23-15)26-9-24-17/h1-9,30H,(H,22,29)(H,27,28)(H,23,24,25,26)
InChIKeyZFTVIODRJLZDMA-UHFFFAOYSA-N
MW469.44 g/mol
LogP2.96
Rot. Bonds6

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

N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1H-pyrazole-4-sulfonamide (PubChem CID 127045770) has the molecular formula C19H13F2N9O2S and a molecular weight of 469.44 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1H-pyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1H-pyrazole-4-sulfonamide
PubChem CID127045770
Molecular FormulaC19H13F2N9O2S
Molecular Weight469.44 g/mol
Exact Mass469.09
IUPAC NameN-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1H-pyrazole-4-sulfonamide
SMILESO=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F)c1cn[nH]c1
InChIInChI=1S/C19H13F2N9O2S/c20-12-3-4-13(30-33(31,32)10-6-27-28-7-10)14(21)16(12)29-18-11(2-1-5-22-18)15-17-19(25-8-23-15)26-9-24-17/h1-9,30H,(H,22,29)(H,27,28)(H,23,24,25,26)
InChIKeyZFTVIODRJLZDMA-UHFFFAOYSA-N
XLogP2.96
TPSA154.23 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.44
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1H-pyrazole-4-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1H-pyrazole-4-sulfonamide (CID 127045770) is N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1H-pyrazole-4-sulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1H-pyrazole-4-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1H-pyrazole-4-sulfonamide is O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F)c1cn[nH]c1.
What is the InChIKey of N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1H-pyrazole-4-sulfonamide?
The InChIKey is ZFTVIODRJLZDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F2N9O2S/c20-12-3-4-13(30-33(31,32)10-6-27-28-7-10)14(21)16(12)29-18-11(2-1-5-22-18)15-17-19(25-8-23-15)26-9-24-17/h1-9,30H,(H,22,29)(H,27,28)(H,23,24,25,26).
What are the key properties of N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1H-pyrazole-4-sulfonamide?
N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1H-pyrazole-4-sulfonamide has a molecular weight of 469.44 g/mol, XLogP of 2.96, 6 rotatable bonds, 4 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]-1H-pyrazole-4-sulfonamide is sourced from PubChem (CID 127045770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).