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

C20H18F2N8O2S — CID 127046080

IUPACN-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]pyrrolidine-1-sulfonamide
SMILESO=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F)N1CCCC1
InChIInChI=1S/C20H18F2N8O2S/c21-13-5-6-14(29-33(31,32)30-8-1-2-9-30)15(22)17(13)28-19-12(4-3-7-23-19)16-18-20(26-10-24-16)27-11-25-18/h3-7,10-11,29H,1-2,8-9H2,(H,23,28)(H,24,25,26,27)
InChIKeyKBAJWXYBQYEMSD-UHFFFAOYSA-N
MW472.48 g/mol
LogP3.19
Rot. Bonds6

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

N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]pyrrolidine-1-sulfonamide (PubChem CID 127046080) has the molecular formula C20H18F2N8O2S and a molecular weight of 472.48 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]pyrrolidine-1-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]pyrrolidine-1-sulfonamide
PubChem CID127046080
Molecular FormulaC20H18F2N8O2S
Molecular Weight472.48 g/mol
Exact Mass472.12
IUPAC NameN-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]pyrrolidine-1-sulfonamide
SMILESO=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F)N1CCCC1
InChIInChI=1S/C20H18F2N8O2S/c21-13-5-6-14(29-33(31,32)30-8-1-2-9-30)15(22)17(13)28-19-12(4-3-7-23-19)16-18-20(26-10-24-16)27-11-25-18/h3-7,10-11,29H,1-2,8-9H2,(H,23,28)(H,24,25,26,27)
InChIKeyKBAJWXYBQYEMSD-UHFFFAOYSA-N
XLogP3.19
TPSA128.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.48
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(3S)-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-hydroxypyrrolidine-1-sulfonamide
CID 127046082
N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]cyclopentanesulfonamide
CID 127047243
2-chloro-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzenesulfonamide
CID 57343764
N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-2-fluorobenzenesulfonamide
CID 127047050
1-cyclopropyl-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]methanesulfonamide
CID 127046446
3-chloro-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzenesulfonamide
CID 57343974
N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-2-methyl-1,3-benzothiazole-6-sulfonamide
CID 57343868
2,4-difluoro-1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine;1,3-thiazole-5-carbaldehyde
CID 145383993
2-(2,3-difluoro-5-formylphenyl)-2-methylpropanenitrile;2,4-difluoro-1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine
CID 145384006
N-[2,6-difluoro-3-(pyrrolidin-1-ylsulfonylamino)phenyl]-1H-imidazo[4,5-b]pyridine-6-carboxamide
CID 59418510
N-[3-[[3-(8-chloro-7H-purin-6-yl)-2-pyridinyl]amino]-2,4-difluorophenyl]propane-1-sulfonamide
CID 71570869
1-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]urea
CID 130321835

Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]pyrrolidine-1-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]pyrrolidine-1-sulfonamide (CID 127046080) is N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]pyrrolidine-1-sulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]pyrrolidine-1-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]pyrrolidine-1-sulfonamide is O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F)N1CCCC1.
What is the InChIKey of N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]pyrrolidine-1-sulfonamide?
The InChIKey is KBAJWXYBQYEMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N8O2S/c21-13-5-6-14(29-33(31,32)30-8-1-2-9-30)15(22)17(13)28-19-12(4-3-7-23-19)16-18-20(26-10-24-16)27-11-25-18/h3-7,10-11,29H,1-2,8-9H2,(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]pyrrolidine-1-sulfonamide?
N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]pyrrolidine-1-sulfonamide has a molecular weight of 472.48 g/mol, XLogP of 3.19, 6 rotatable bonds, 3 hydrogen bond donors, and 7 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]pyrrolidine-1-sulfonamide is sourced from PubChem (CID 127046080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).