2-[3-[[5-fluoro-2-[3-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimidin-4-yl]amino]phenoxy]acetamide

C23H26FN7O4S — CID 15605018

IUPAC2-[3-[[5-fluoro-2-[3-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimidin-4-yl]amino]phenoxy]acetamide
SMILESCN1CCN(S(=O)(=O)c2cccc(Nc3ncc(F)c(Nc4cccc(OCC(N)=O)c4)n3)c2)CC1
InChIInChI=1S/C23H26FN7O4S/c1-30-8-10-31(11-9-30)36(33,34)19-7-3-5-17(13-19)28-23-26-14-20(24)22(29-23)27-16-4-2-6-18(12-16)35-15-21(25)32/h2-7,12-14H,8-11,15H2,1H3,(H2,25,32)(H2,26,27,28,29)
InChIKeyWYORNFBVBYAKJJ-UHFFFAOYSA-N
MW515.57 g/mol
LogP1.90
Rot. Bonds9

About 2-[3-[[5-fluoro-2-[3-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimidin-4-yl]amino]phenoxy]acetamide

2-[3-[[5-fluoro-2-[3-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimidin-4-yl]amino]phenoxy]acetamide (PubChem CID 15605018) has the molecular formula C23H26FN7O4S and a molecular weight of 515.57 g/mol. Its IUPAC name is 2-[3-[[5-fluoro-2-[3-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimidin-4-yl]amino]phenoxy]acetamide.

Molecular Properties

Compound Name2-[3-[[5-fluoro-2-[3-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimidin-4-yl]amino]phenoxy]acetamide
PubChem CID15605018
Molecular FormulaC23H26FN7O4S
Molecular Weight515.57 g/mol
Exact Mass515.18
IUPAC Name2-[3-[[5-fluoro-2-[3-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimidin-4-yl]amino]phenoxy]acetamide
SMILESCN1CCN(S(=O)(=O)c2cccc(Nc3ncc(F)c(Nc4cccc(OCC(N)=O)c4)n3)c2)CC1
InChIInChI=1S/C23H26FN7O4S/c1-30-8-10-31(11-9-30)36(33,34)19-7-3-5-17(13-19)28-23-26-14-20(24)22(29-23)27-16-4-2-6-18(12-16)35-15-21(25)32/h2-7,12-14H,8-11,15H2,1H3,(H2,25,32)(H2,26,27,28,29)
InChIKeyWYORNFBVBYAKJJ-UHFFFAOYSA-N
XLogP1.90
TPSA142.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.57
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[3-[[5-fluoro-2-[3-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimidin-4-yl]amino]phenoxy]acetamide 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-[3-[[5-fluoro-2-[3-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimidin-4-yl]amino]phenoxy]acetamide?
The IUPAC name of 2-[3-[[5-fluoro-2-[3-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimidin-4-yl]amino]phenoxy]acetamide (CID 15605018) is 2-[3-[[5-fluoro-2-[3-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimidin-4-yl]amino]phenoxy]acetamide.
What is the SMILES notation for 2-[3-[[5-fluoro-2-[3-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimidin-4-yl]amino]phenoxy]acetamide?
The canonical SMILES for 2-[3-[[5-fluoro-2-[3-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimidin-4-yl]amino]phenoxy]acetamide is CN1CCN(S(=O)(=O)c2cccc(Nc3ncc(F)c(Nc4cccc(OCC(N)=O)c4)n3)c2)CC1.
What is the InChIKey of 2-[3-[[5-fluoro-2-[3-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimidin-4-yl]amino]phenoxy]acetamide?
The InChIKey is WYORNFBVBYAKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN7O4S/c1-30-8-10-31(11-9-30)36(33,34)19-7-3-5-17(13-19)28-23-26-14-20(24)22(29-23)27-16-4-2-6-18(12-16)35-15-21(25)32/h2-7,12-14H,8-11,15H2,1H3,(H2,25,32)(H2,26,27,28,29).
What are the key properties of 2-[3-[[5-fluoro-2-[3-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimidin-4-yl]amino]phenoxy]acetamide?
2-[3-[[5-fluoro-2-[3-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimidin-4-yl]amino]phenoxy]acetamide has a molecular weight of 515.57 g/mol, XLogP of 1.90, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[5-fluoro-2-[3-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimidin-4-yl]amino]phenoxy]acetamide is sourced from PubChem (CID 15605018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).