2-chloro-N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-6-methylbenzenesulfonamide

C28H24ClF2N7O3S — CID 86702973

IUPAC2-chloro-N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-6-methylbenzenesulfonamide
SMILESCc1cccc(Cl)c1S(=O)(=O)Nc1ccc(F)c(Nc2ncccc2-c2ncnc3c2ncn3C2CCCCO2)c1F
InChIInChI=1S/C28H24ClF2N7O3S/c1-16-6-4-8-18(29)26(16)42(39,40)37-20-11-10-19(30)24(22(20)31)36-27-17(7-5-12-32-27)23-25-28(34-14-33-23)38(15-35-25)21-9-2-3-13-41-21/h4-8,10-12,14-15,21,37H,2-3,9,13H2,1H3,(H,32,36)
InChIKeyHJVLNARMDCPVBF-UHFFFAOYSA-N
MW612.06 g/mol
LogP6.37
Rot. Bonds7

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

2-chloro-N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-6-methylbenzenesulfonamide (PubChem CID 86702973) has the molecular formula C28H24ClF2N7O3S and a molecular weight of 612.06 g/mol. Its IUPAC name is 2-chloro-N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-6-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-6-methylbenzenesulfonamide
PubChem CID86702973
Molecular FormulaC28H24ClF2N7O3S
Molecular Weight612.06 g/mol
Exact Mass611.13
IUPAC Name2-chloro-N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-6-methylbenzenesulfonamide
SMILESCc1cccc(Cl)c1S(=O)(=O)Nc1ccc(F)c(Nc2ncccc2-c2ncnc3c2ncn3C2CCCCO2)c1F
InChIInChI=1S/C28H24ClF2N7O3S/c1-16-6-4-8-18(29)26(16)42(39,40)37-20-11-10-19(30)24(22(20)31)36-27-17(7-5-12-32-27)23-25-28(34-14-33-23)38(15-35-25)21-9-2-3-13-41-21/h4-8,10-12,14-15,21,37H,2-3,9,13H2,1H3,(H,32,36)
InChIKeyHJVLNARMDCPVBF-UHFFFAOYSA-N
XLogP6.37
TPSA123.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.06
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-chloro-N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-6-methylbenzenesulfonamide 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 2-chloro-N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-6-methylbenzenesulfonamide?
The IUPAC name of 2-chloro-N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-6-methylbenzenesulfonamide (CID 86702973) is 2-chloro-N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-6-methylbenzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-6-methylbenzenesulfonamide?
The canonical SMILES for 2-chloro-N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-6-methylbenzenesulfonamide is Cc1cccc(Cl)c1S(=O)(=O)Nc1ccc(F)c(Nc2ncccc2-c2ncnc3c2ncn3C2CCCCO2)c1F.
What is the InChIKey of 2-chloro-N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-6-methylbenzenesulfonamide?
The InChIKey is HJVLNARMDCPVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClF2N7O3S/c1-16-6-4-8-18(29)26(16)42(39,40)37-20-11-10-19(30)24(22(20)31)36-27-17(7-5-12-32-27)23-25-28(34-14-33-23)38(15-35-25)21-9-2-3-13-41-21/h4-8,10-12,14-15,21,37H,2-3,9,13H2,1H3,(H,32,36).
What are the key properties of 2-chloro-N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-6-methylbenzenesulfonamide?
2-chloro-N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-6-methylbenzenesulfonamide has a molecular weight of 612.06 g/mol, XLogP of 6.37, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-6-methylbenzenesulfonamide is sourced from PubChem (CID 86702973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).