N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-1-(2-nitrophenyl)methanesulfonamide

C28H24F2N8O5S — CID 86702952

IUPACN-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-1-(2-nitrophenyl)methanesulfonamide
SMILESO=[N+]([O-])c1ccccc1CS(=O)(=O)Nc1ccc(F)c(Nc2ncccc2-c2ncnc3c2ncn3C2CCCCO2)c1F
InChIInChI=1S/C28H24F2N8O5S/c29-19-10-11-20(36-44(41,42)14-17-6-1-2-8-21(17)38(39)40)23(30)25(19)35-27-18(7-5-12-31-27)24-26-28(33-15-32-24)37(16-34-26)22-9-3-4-13-43-22/h1-2,5-8,10-12,15-16,22,36H,3-4,9,13-14H2,(H,31,35)
InChIKeyBLEHEELRNVJBCS-UHFFFAOYSA-N
MW622.61 g/mol
LogP5.46
Rot. Bonds9

About N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-1-(2-nitrophenyl)methanesulfonamide

N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-1-(2-nitrophenyl)methanesulfonamide (PubChem CID 86702952) has the molecular formula C28H24F2N8O5S and a molecular weight of 622.61 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-1-(2-nitrophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-1-(2-nitrophenyl)methanesulfonamide
PubChem CID86702952
Molecular FormulaC28H24F2N8O5S
Molecular Weight622.61 g/mol
Exact Mass622.16
IUPAC NameN-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-1-(2-nitrophenyl)methanesulfonamide
SMILESO=[N+]([O-])c1ccccc1CS(=O)(=O)Nc1ccc(F)c(Nc2ncccc2-c2ncnc3c2ncn3C2CCCCO2)c1F
InChIInChI=1S/C28H24F2N8O5S/c29-19-10-11-20(36-44(41,42)14-17-6-1-2-8-21(17)38(39)40)23(30)25(19)35-27-18(7-5-12-31-27)24-26-28(33-15-32-24)37(16-34-26)22-9-3-4-13-43-22/h1-2,5-8,10-12,15-16,22,36H,3-4,9,13-14H2,(H,31,35)
InChIKeyBLEHEELRNVJBCS-UHFFFAOYSA-N
XLogP5.46
TPSA167.06 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500622.61
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-1-(2-nitrophenyl)methanesulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-1-(2-nitrophenyl)methanesulfonamide (CID 86702952) is N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-1-(2-nitrophenyl)methanesulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-1-(2-nitrophenyl)methanesulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-1-(2-nitrophenyl)methanesulfonamide is O=[N+]([O-])c1ccccc1CS(=O)(=O)Nc1ccc(F)c(Nc2ncccc2-c2ncnc3c2ncn3C2CCCCO2)c1F.
What is the InChIKey of N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-1-(2-nitrophenyl)methanesulfonamide?
The InChIKey is BLEHEELRNVJBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N8O5S/c29-19-10-11-20(36-44(41,42)14-17-6-1-2-8-21(17)38(39)40)23(30)25(19)35-27-18(7-5-12-31-27)24-26-28(33-15-32-24)37(16-34-26)22-9-3-4-13-43-22/h1-2,5-8,10-12,15-16,22,36H,3-4,9,13-14H2,(H,31,35).
What are the key properties of N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-1-(2-nitrophenyl)methanesulfonamide?
N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-1-(2-nitrophenyl)methanesulfonamide has a molecular weight of 622.61 g/mol, XLogP of 5.46, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-1-(2-nitrophenyl)methanesulfonamide is sourced from PubChem (CID 86702952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).