N-[4-[[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-2,5-difluorobenzenesulfonamide

C23H25F2N5O2S — CID 53048985

IUPACN-[4-[[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-2,5-difluorobenzenesulfonamide
SMILESCc1cc(Nc2ccc(NS(=O)(=O)c3cc(F)ccc3F)cc2)nc(NC2CCCCC2)n1
InChIInChI=1S/C23H25F2N5O2S/c1-15-13-22(29-23(26-15)28-17-5-3-2-4-6-17)27-18-8-10-19(11-9-18)30-33(31,32)21-14-16(24)7-12-20(21)25/h7-14,17,30H,2-6H2,1H3,(H2,26,27,28,29)
InChIKeyYCIOIUNKXRVCGJ-UHFFFAOYSA-N
MW473.55 g/mol
LogP5.35
Rot. Bonds7

About N-[4-[[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-2,5-difluorobenzenesulfonamide

N-[4-[[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-2,5-difluorobenzenesulfonamide (PubChem CID 53048985) has the molecular formula C23H25F2N5O2S and a molecular weight of 473.55 g/mol. Its IUPAC name is N-[4-[[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-2,5-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-2,5-difluorobenzenesulfonamide
PubChem CID53048985
Molecular FormulaC23H25F2N5O2S
Molecular Weight473.55 g/mol
Exact Mass473.17
IUPAC NameN-[4-[[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-2,5-difluorobenzenesulfonamide
SMILESCc1cc(Nc2ccc(NS(=O)(=O)c3cc(F)ccc3F)cc2)nc(NC2CCCCC2)n1
InChIInChI=1S/C23H25F2N5O2S/c1-15-13-22(29-23(26-15)28-17-5-3-2-4-6-17)27-18-8-10-19(11-9-18)30-33(31,32)21-14-16(24)7-12-20(21)25/h7-14,17,30H,2-6H2,1H3,(H2,26,27,28,29)
InChIKeyYCIOIUNKXRVCGJ-UHFFFAOYSA-N
XLogP5.35
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.55
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-2,5-difluorobenzenesulfonamide?
The IUPAC name of N-[4-[[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-2,5-difluorobenzenesulfonamide (CID 53048985) is N-[4-[[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-2,5-difluorobenzenesulfonamide.
What is the SMILES notation for N-[4-[[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-2,5-difluorobenzenesulfonamide?
The canonical SMILES for N-[4-[[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-2,5-difluorobenzenesulfonamide is Cc1cc(Nc2ccc(NS(=O)(=O)c3cc(F)ccc3F)cc2)nc(NC2CCCCC2)n1.
What is the InChIKey of N-[4-[[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-2,5-difluorobenzenesulfonamide?
The InChIKey is YCIOIUNKXRVCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N5O2S/c1-15-13-22(29-23(26-15)28-17-5-3-2-4-6-17)27-18-8-10-19(11-9-18)30-33(31,32)21-14-16(24)7-12-20(21)25/h7-14,17,30H,2-6H2,1H3,(H2,26,27,28,29).
What are the key properties of N-[4-[[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-2,5-difluorobenzenesulfonamide?
N-[4-[[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-2,5-difluorobenzenesulfonamide has a molecular weight of 473.55 g/mol, XLogP of 5.35, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-2,5-difluorobenzenesulfonamide is sourced from PubChem (CID 53048985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).