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

C24H23ClFN7O3S — CID 140808818

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 Name: N-[5-[[2-[3-[benzenesulfonyl(cyano)amino]propyl-chloroamino]pyrimidin-4-yl]amino]-2-fluorophenyl]-N-methylprop-2-enamide
• PubChem CID: 140808818
• Molecular Formula: C24H23ClFN7O3S
• Molecular Weight: 544.01 g/mol
• Exact Mass: 543.13
• IUPAC Name: N-[5-[[2-[3-[benzenesulfonyl(cyano)amino]propyl-chloroamino]pyrimidin-4-yl]amino]-2-fluorophenyl]-N-methylprop-2-enamide
• SMILES: C=CC(=O)N(C)c1cc(Nc2ccnc(N(Cl)CCCN(C#N)S(=O)(=O)c3ccccc3)n2)ccc1F
• InChI: 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)
• InChIKey: JSHIBJPYJRWYCS-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 122.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.01
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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'}

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).