N-[5-[[2-[3-[benzenesulfonyl(cyano)amino]propyl-chloroamino]pyrimidin-4-yl]amino]-2-fluorophenyl]-N-methylprop-2-enamide

C24H23ClFN7O3S — CID 140808818

IUPACN-[5-[[2-[3-[benzenesulfonyl(cyano)amino]propyl-chloroamino]pyrimidin-4-yl]amino]-2-fluorophenyl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)c1cc(Nc2ccnc(N(Cl)CCCN(C#N)S(=O)(=O)c3ccccc3)n2)ccc1F
InChIInChI=1S/C24H23ClFN7O3S/c1-3-23(34)31(2)21-16-18(10-11-20(21)26)29-22-12-13-28-24(30-22)33(25)15-7-14-32(17-27)37(35,36)19-8-5-4-6-9-19/h3-6,8-13,16H,1,7,14-15H2,2H3,(H,28,29,30)
InChIKeyJSHIBJPYJRWYCS-UHFFFAOYSA-N
MW544.01 g/mol
LogP4.03
Rot. Bonds11

About N-[5-[[2-[3-[benzenesulfonyl(cyano)amino]propyl-chloroamino]pyrimidin-4-yl]amino]-2-fluorophenyl]-N-methylprop-2-enamide

N-[5-[[2-[3-[benzenesulfonyl(cyano)amino]propyl-chloroamino]pyrimidin-4-yl]amino]-2-fluorophenyl]-N-methylprop-2-enamide (PubChem CID 140808818) has the molecular formula C24H23ClFN7O3S and a molecular weight of 544.01 g/mol. Its IUPAC name is N-[5-[[2-[3-[benzenesulfonyl(cyano)amino]propyl-chloroamino]pyrimidin-4-yl]amino]-2-fluorophenyl]-N-methylprop-2-enamide.

Molecular Properties

Compound NameN-[5-[[2-[3-[benzenesulfonyl(cyano)amino]propyl-chloroamino]pyrimidin-4-yl]amino]-2-fluorophenyl]-N-methylprop-2-enamide
PubChem CID140808818
Molecular FormulaC24H23ClFN7O3S
Molecular Weight544.01 g/mol
Exact Mass543.13
IUPAC NameN-[5-[[2-[3-[benzenesulfonyl(cyano)amino]propyl-chloroamino]pyrimidin-4-yl]amino]-2-fluorophenyl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)c1cc(Nc2ccnc(N(Cl)CCCN(C#N)S(=O)(=O)c3ccccc3)n2)ccc1F
InChIInChI=1S/C24H23ClFN7O3S/c1-3-23(34)31(2)21-16-18(10-11-20(21)26)29-22-12-13-28-24(30-22)33(25)15-7-14-32(17-27)37(35,36)19-8-5-4-6-9-19/h3-6,8-13,16H,1,7,14-15H2,2H3,(H,28,29,30)
InChIKeyJSHIBJPYJRWYCS-UHFFFAOYSA-N
XLogP4.03
TPSA122.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.01
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[2-[3-[benzenesulfonyl(cyano)amino]propyl-chloroamino]pyrimidin-4-yl]amino]-2-fluorophenyl]-N-methylprop-2-enamide?
The IUPAC name of N-[5-[[2-[3-[benzenesulfonyl(cyano)amino]propyl-chloroamino]pyrimidin-4-yl]amino]-2-fluorophenyl]-N-methylprop-2-enamide (CID 140808818) is N-[5-[[2-[3-[benzenesulfonyl(cyano)amino]propyl-chloroamino]pyrimidin-4-yl]amino]-2-fluorophenyl]-N-methylprop-2-enamide.
What is the SMILES notation for N-[5-[[2-[3-[benzenesulfonyl(cyano)amino]propyl-chloroamino]pyrimidin-4-yl]amino]-2-fluorophenyl]-N-methylprop-2-enamide?
The canonical SMILES for N-[5-[[2-[3-[benzenesulfonyl(cyano)amino]propyl-chloroamino]pyrimidin-4-yl]amino]-2-fluorophenyl]-N-methylprop-2-enamide is C=CC(=O)N(C)c1cc(Nc2ccnc(N(Cl)CCCN(C#N)S(=O)(=O)c3ccccc3)n2)ccc1F.
What is the InChIKey of N-[5-[[2-[3-[benzenesulfonyl(cyano)amino]propyl-chloroamino]pyrimidin-4-yl]amino]-2-fluorophenyl]-N-methylprop-2-enamide?
The InChIKey is JSHIBJPYJRWYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN7O3S/c1-3-23(34)31(2)21-16-18(10-11-20(21)26)29-22-12-13-28-24(30-22)33(25)15-7-14-32(17-27)37(35,36)19-8-5-4-6-9-19/h3-6,8-13,16H,1,7,14-15H2,2H3,(H,28,29,30).
What are the key properties of N-[5-[[2-[3-[benzenesulfonyl(cyano)amino]propyl-chloroamino]pyrimidin-4-yl]amino]-2-fluorophenyl]-N-methylprop-2-enamide?
N-[5-[[2-[3-[benzenesulfonyl(cyano)amino]propyl-chloroamino]pyrimidin-4-yl]amino]-2-fluorophenyl]-N-methylprop-2-enamide has a molecular weight of 544.01 g/mol, XLogP of 4.03, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[2-[3-[benzenesulfonyl(cyano)amino]propyl-chloroamino]pyrimidin-4-yl]amino]-2-fluorophenyl]-N-methylprop-2-enamide is sourced from PubChem (CID 140808818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).