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

C19H20F2N6O2S — CID 122315666

IUPAC2,5-difluoro-N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
SMILESCc1ccnc(Nc2cc(NCCNS(=O)(=O)c3cc(F)ccc3F)nc(C)n2)c1
InChIInChI=1S/C19H20F2N6O2S/c1-12-5-6-22-17(9-12)27-19-11-18(25-13(2)26-19)23-7-8-24-30(28,29)16-10-14(20)3-4-15(16)21/h3-6,9-11,24H,7-8H2,1-2H3,(H2,22,23,25,26,27)
InChIKeyFGQWVDOUNQERDQ-UHFFFAOYSA-N
MW434.47 g/mol
LogP2.90
Rot. Bonds8

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

2,5-difluoro-N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide (PubChem CID 122315666) has the molecular formula C19H20F2N6O2S and a molecular weight of 434.47 g/mol. Its IUPAC name is 2,5-difluoro-N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-difluoro-N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
PubChem CID122315666
Molecular FormulaC19H20F2N6O2S
Molecular Weight434.47 g/mol
Exact Mass434.13
IUPAC Name2,5-difluoro-N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
SMILESCc1ccnc(Nc2cc(NCCNS(=O)(=O)c3cc(F)ccc3F)nc(C)n2)c1
InChIInChI=1S/C19H20F2N6O2S/c1-12-5-6-22-17(9-12)27-19-11-18(25-13(2)26-19)23-7-8-24-30(28,29)16-10-14(20)3-4-15(16)21/h3-6,9-11,24H,7-8H2,1-2H3,(H2,22,23,25,26,27)
InChIKeyFGQWVDOUNQERDQ-UHFFFAOYSA-N
XLogP2.90
TPSA108.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,5-difluoro-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122316906
N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-4-phenoxybenzenesulfonamide
CID 122315452
N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 122315464
2-methoxy-5-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethylsulfamoyl]benzamide
CID 122315706
3,4-difluoro-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]benzenesulfonamide
CID 121064606
1-(4-chlorophenyl)-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]methanesulfonamide
CID 122314842
2,4-dichloro-N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzamide
CID 122315358
2,4-difluoro-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzamide
CID 122314561
1-(2-fluorophenyl)-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]methanesulfonamide
CID 122314859
2-cyano-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 122314887
1-(2,5-difluorophenyl)-N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]methanesulfonamide
CID 122293495
4-methyl-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]benzenesulfonamide
CID 121064548

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
The IUPAC name of 2,5-difluoro-N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide (CID 122315666) is 2,5-difluoro-N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 2,5-difluoro-N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
The canonical SMILES for 2,5-difluoro-N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide is Cc1ccnc(Nc2cc(NCCNS(=O)(=O)c3cc(F)ccc3F)nc(C)n2)c1.
What is the InChIKey of 2,5-difluoro-N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
The InChIKey is FGQWVDOUNQERDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N6O2S/c1-12-5-6-22-17(9-12)27-19-11-18(25-13(2)26-19)23-7-8-24-30(28,29)16-10-14(20)3-4-15(16)21/h3-6,9-11,24H,7-8H2,1-2H3,(H2,22,23,25,26,27).
What are the key properties of 2,5-difluoro-N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
2,5-difluoro-N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide has a molecular weight of 434.47 g/mol, XLogP of 2.90, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 122315666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).