sodium;N-[4-[[4-[4-(2-cyanoethyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]sulfonylpropanamide;hydride

C23H25N6NaO3S — CID 173041581

IUPACsodium;N-[4-[[4-[4-(2-cyanoethyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]sulfonylpropanamide;hydride
SMILESCCC(=O)NS(=O)(=O)c1ccc(Nc2ncc(C)c(Nc3ccc(CCC#N)cc3)n2)cc1.[H-].[Na+]
InChIInChI=1S/C23H24N6O3S.Na.H/c1-3-21(30)29-33(31,32)20-12-10-19(11-13-20)27-23-25-15-16(2)22(28-23)26-18-8-6-17(7-9-18)5-4-14-24;;/h6-13,15H,3-5H2,1-2H3,(H,29,30)(H2,25,26,27,28);;/q;+1;-1
InChIKeyGUEBPYXQOZQDTJ-UHFFFAOYSA-N
MW488.55 g/mol
LogP1.06
Rot. Bonds9

About sodium;N-[4-[[4-[4-(2-cyanoethyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]sulfonylpropanamide;hydride

sodium;N-[4-[[4-[4-(2-cyanoethyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]sulfonylpropanamide;hydride (PubChem CID 173041581) has the molecular formula C23H25N6NaO3S and a molecular weight of 488.55 g/mol. Its IUPAC name is sodium;N-[4-[[4-[4-(2-cyanoethyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]sulfonylpropanamide;hydride.

Molecular Properties

Compound Namesodium;N-[4-[[4-[4-(2-cyanoethyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]sulfonylpropanamide;hydride
PubChem CID173041581
Molecular FormulaC23H25N6NaO3S
Molecular Weight488.55 g/mol
Exact Mass488.16
IUPAC Namesodium;N-[4-[[4-[4-(2-cyanoethyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]sulfonylpropanamide;hydride
SMILESCCC(=O)NS(=O)(=O)c1ccc(Nc2ncc(C)c(Nc3ccc(CCC#N)cc3)n2)cc1.[H-].[Na+]
InChIInChI=1S/C23H24N6O3S.Na.H/c1-3-21(30)29-33(31,32)20-12-10-19(11-13-20)27-23-25-15-16(2)22(28-23)26-18-8-6-17(7-9-18)5-4-14-24;;/h6-13,15H,3-5H2,1-2H3,(H,29,30)(H2,25,26,27,28);;/q;+1;-1
InChIKeyGUEBPYXQOZQDTJ-UHFFFAOYSA-N
XLogP1.06
TPSA136.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.55
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of sodium;N-[4-[[4-[4-(2-cyanoethyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]sulfonylpropanamide;hydride?
The IUPAC name of sodium;N-[4-[[4-[4-(2-cyanoethyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]sulfonylpropanamide;hydride (CID 173041581) is sodium;N-[4-[[4-[4-(2-cyanoethyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]sulfonylpropanamide;hydride.
What is the SMILES notation for sodium;N-[4-[[4-[4-(2-cyanoethyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]sulfonylpropanamide;hydride?
The canonical SMILES for sodium;N-[4-[[4-[4-(2-cyanoethyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]sulfonylpropanamide;hydride is CCC(=O)NS(=O)(=O)c1ccc(Nc2ncc(C)c(Nc3ccc(CCC#N)cc3)n2)cc1.[H-].[Na+].
What is the InChIKey of sodium;N-[4-[[4-[4-(2-cyanoethyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]sulfonylpropanamide;hydride?
The InChIKey is GUEBPYXQOZQDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O3S.Na.H/c1-3-21(30)29-33(31,32)20-12-10-19(11-13-20)27-23-25-15-16(2)22(28-23)26-18-8-6-17(7-9-18)5-4-14-24;;/h6-13,15H,3-5H2,1-2H3,(H,29,30)(H2,25,26,27,28);;/q;+1;-1.
What are the key properties of sodium;N-[4-[[4-[4-(2-cyanoethyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]sulfonylpropanamide;hydride?
sodium;N-[4-[[4-[4-(2-cyanoethyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]sulfonylpropanamide;hydride has a molecular weight of 488.55 g/mol, XLogP of 1.06, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;N-[4-[[4-[4-(2-cyanoethyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]sulfonylpropanamide;hydride is sourced from PubChem (CID 173041581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).