2-[4-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimidin-4-yl]amino]phenoxy]acetonitrile

C23H24FN7O3S — CID 15605404

IUPAC2-[4-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimidin-4-yl]amino]phenoxy]acetonitrile
SMILESCN1CCN(S(=O)(=O)c2ccc(Nc3ncc(F)c(Nc4ccc(OCC#N)cc4)n3)cc2)CC1
InChIInChI=1S/C23H24FN7O3S/c1-30-11-13-31(14-12-30)35(32,33)20-8-4-18(5-9-20)28-23-26-16-21(24)22(29-23)27-17-2-6-19(7-3-17)34-15-10-25/h2-9,16H,11-15H2,1H3,(H2,26,27,28,29)
InChIKeySRELVWHZEIVTSX-UHFFFAOYSA-N
MW497.56 g/mol
LogP2.94
Rot. Bonds8

About 2-[4-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimidin-4-yl]amino]phenoxy]acetonitrile

2-[4-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimidin-4-yl]amino]phenoxy]acetonitrile (PubChem CID 15605404) has the molecular formula C23H24FN7O3S and a molecular weight of 497.56 g/mol. Its IUPAC name is 2-[4-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimidin-4-yl]amino]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimidin-4-yl]amino]phenoxy]acetonitrile
PubChem CID15605404
Molecular FormulaC23H24FN7O3S
Molecular Weight497.56 g/mol
Exact Mass497.16
IUPAC Name2-[4-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimidin-4-yl]amino]phenoxy]acetonitrile
SMILESCN1CCN(S(=O)(=O)c2ccc(Nc3ncc(F)c(Nc4ccc(OCC#N)cc4)n3)cc2)CC1
InChIInChI=1S/C23H24FN7O3S/c1-30-11-13-31(14-12-30)35(32,33)20-8-4-18(5-9-20)28-23-26-16-21(24)22(29-23)27-17-2-6-19(7-3-17)34-15-10-25/h2-9,16H,11-15H2,1H3,(H2,26,27,28,29)
InChIKeySRELVWHZEIVTSX-UHFFFAOYSA-N
XLogP2.94
TPSA123.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.56
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[4-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimidin-4-yl]amino]phenoxy]acetonitrile with MolForge

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Related Compounds

5-[[4-[4-(cyanomethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]-N-methyl-2-(4-methylpiperazin-1-yl)benzamide
CID 25073183
5-fluoro-4-N-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]-2-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine
CID 68871212
4-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide
CID 23648652
4-[[4-[4-(cyanomethoxy)-3-methylanilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 15605408
4-methoxy-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]aniline
CID 86099382
4-[[4-[4-(2-cyanopropan-2-yloxy)anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 15604865
4-N-(3-aminophenyl)-5-fluoro-2-N-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]pyrimidine-2,4-diamine
CID 59174590
2-[4-[[2-[4-(carboxymethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenoxy]acetic acid
CID 118729094
5-[[4-[4-(cyanomethoxy)-3-methylanilino]-5-fluoropyrimidin-2-yl]amino]-2-fluorobenzenesulfonamide
CID 15605546
2-[4-[[4-[3-chloro-4-(cyanomethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]phenyl]acetonitrile
CID 66938999
4-[[4-[3-chloro-4-(cyanomethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]benzamide
CID 15951658
5-[[4-[4-(1-cyanopropan-2-yloxy)anilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 69283998

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimidin-4-yl]amino]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimidin-4-yl]amino]phenoxy]acetonitrile (CID 15605404) is 2-[4-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimidin-4-yl]amino]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimidin-4-yl]amino]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimidin-4-yl]amino]phenoxy]acetonitrile is CN1CCN(S(=O)(=O)c2ccc(Nc3ncc(F)c(Nc4ccc(OCC#N)cc4)n3)cc2)CC1.
What is the InChIKey of 2-[4-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimidin-4-yl]amino]phenoxy]acetonitrile?
The InChIKey is SRELVWHZEIVTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN7O3S/c1-30-11-13-31(14-12-30)35(32,33)20-8-4-18(5-9-20)28-23-26-16-21(24)22(29-23)27-17-2-6-19(7-3-17)34-15-10-25/h2-9,16H,11-15H2,1H3,(H2,26,27,28,29).
What are the key properties of 2-[4-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimidin-4-yl]amino]phenoxy]acetonitrile?
2-[4-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimidin-4-yl]amino]phenoxy]acetonitrile has a molecular weight of 497.56 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimidin-4-yl]amino]phenoxy]acetonitrile is sourced from PubChem (CID 15605404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).