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

C23H14F5N7O3S — CID 57344994

IUPACN-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H14F5N7O3S/c24-15-7-8-16(35-39(36,37)13-5-3-12(4-6-13)38-23(26,27)28)17(25)19(15)34-21-14(2-1-9-29-21)18-20-22(32-10-30-18)33-11-31-20/h1-11,35H,(H,29,34)(H,30,31,32,33)
InChIKeyIARQQKDGLMSINT-UHFFFAOYSA-N
MW563.47 g/mol
LogP5.14
Rot. Bonds7

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

N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 57344994) has the molecular formula C23H14F5N7O3S and a molecular weight of 563.47 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID57344994
Molecular FormulaC23H14F5N7O3S
Molecular Weight563.47 g/mol
Exact Mass563.08
IUPAC NameN-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H14F5N7O3S/c24-15-7-8-16(35-39(36,37)13-5-3-12(4-6-13)38-23(26,27)28)17(25)19(15)34-21-14(2-1-9-29-21)18-20-22(32-10-30-18)33-11-31-20/h1-11,35H,(H,29,34)(H,30,31,32,33)
InChIKeyIARQQKDGLMSINT-UHFFFAOYSA-N
XLogP5.14
TPSA134.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.47
LogP ≤ 55.14
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]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-4-(trifluoromethoxy)benzenesulfonamide (CID 57344994) is N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-4-(trifluoromethoxy)benzenesulfonamide is O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is IARQQKDGLMSINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F5N7O3S/c24-15-7-8-16(35-39(36,37)13-5-3-12(4-6-13)38-23(26,27)28)17(25)19(15)34-21-14(2-1-9-29-21)18-20-22(32-10-30-18)33-11-31-20/h1-11,35H,(H,29,34)(H,30,31,32,33).
What are the key properties of N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 563.47 g/mol, XLogP of 5.14, 7 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]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 57344994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).