2,5-difluoro-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide

C23H20F2N6O2S — CID 122316906

IUPAC2,5-difluoro-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
SMILESCc1ccnc(Nc2cc(Nc3ccc(NS(=O)(=O)c4cc(F)ccc4F)cc3)nc(C)n2)c1
InChIInChI=1S/C23H20F2N6O2S/c1-14-9-10-26-21(11-14)30-23-13-22(27-15(2)28-23)29-17-4-6-18(7-5-17)31-34(32,33)20-12-16(24)3-8-19(20)25/h3-13,31H,1-2H3,(H2,26,27,28,29,30)
InChIKeyLNXUEKYLRMQPCB-UHFFFAOYSA-N
MW482.52 g/mol
LogP5.05
Rot. Bonds7

About 2,5-difluoro-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide

2,5-difluoro-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide (PubChem CID 122316906) has the molecular formula C23H20F2N6O2S and a molecular weight of 482.52 g/mol. Its IUPAC name is 2,5-difluoro-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-difluoro-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
PubChem CID122316906
Molecular FormulaC23H20F2N6O2S
Molecular Weight482.52 g/mol
Exact Mass482.13
IUPAC Name2,5-difluoro-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
SMILESCc1ccnc(Nc2cc(Nc3ccc(NS(=O)(=O)c4cc(F)ccc4F)cc3)nc(C)n2)c1
InChIInChI=1S/C23H20F2N6O2S/c1-14-9-10-26-21(11-14)30-23-13-22(27-15(2)28-23)29-17-4-6-18(7-5-17)31-34(32,33)20-12-16(24)3-8-19(20)25/h3-13,31H,1-2H3,(H2,26,27,28,29,30)
InChIKeyLNXUEKYLRMQPCB-UHFFFAOYSA-N
XLogP5.05
TPSA108.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.52
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2,5-difluoro-N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 122315666
N-[4-[[6-(cyclohexylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-2,5-difluorobenzenesulfonamide
CID 50753160
4-methyl-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122316681
5-chloro-2-methoxy-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122316924
5-fluoro-2-methoxy-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122316490
N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]naphthalene-1-sulfonamide
CID 122316916
2,5-difluoro-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 122297191
4-fluoro-2-methyl-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122297852
4-cyano-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122316943
N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]thiophene-2-sulfonamide
CID 122316713
3,4-difluoro-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzamide
CID 122316726
2-(2-fluorophenyl)-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]acetamide
CID 122316808

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
The IUPAC name of 2,5-difluoro-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide (CID 122316906) is 2,5-difluoro-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide.
What is the SMILES notation for 2,5-difluoro-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
The canonical SMILES for 2,5-difluoro-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide is Cc1ccnc(Nc2cc(Nc3ccc(NS(=O)(=O)c4cc(F)ccc4F)cc3)nc(C)n2)c1.
What is the InChIKey of 2,5-difluoro-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
The InChIKey is LNXUEKYLRMQPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N6O2S/c1-14-9-10-26-21(11-14)30-23-13-22(27-15(2)28-23)29-17-4-6-18(7-5-17)31-34(32,33)20-12-16(24)3-8-19(20)25/h3-13,31H,1-2H3,(H2,26,27,28,29,30).
What are the key properties of 2,5-difluoro-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
2,5-difluoro-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide has a molecular weight of 482.52 g/mol, XLogP of 5.05, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 122316906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).