N-[3-[[6-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorophenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]propyl]-N-methylacetamide

C23H29F2N7O4S — CID 164529607

About N-[3-[[6-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorophenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]propyl]-N-methylacetamide

N-[3-[[6-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorophenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]propyl]-N-methylacetamide (PubChem CID 164529607) has the molecular formula C23H29F2N7O4S and a molecular weight of 537.59 g/mol. Its IUPAC name is N-[3-[[6-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorophenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]propyl]-N-methylacetamide.

Molecular Properties

• Compound Name: N-[3-[[6-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorophenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]propyl]-N-methylacetamide
• PubChem CID: 164529607
• Molecular Formula: C23H29F2N7O4S
• Molecular Weight: 537.59 g/mol
• Exact Mass: 537.20
• IUPAC Name: N-[3-[[6-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorophenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]propyl]-N-methylacetamide
• SMILES: CCN(C)S(=O)(=O)Nc1ccc(F)c(-c2cc3cnc(NCCCN(C)C(C)=O)nc3n(C)c2=O)c1F
• InChI: InChI=1S/C23H29F2N7O4S/c1-6-31(4)37(35,36)29-18-9-8-17(24)19(20(18)25)16-12-15-13-27-23(28-21(15)32(5)22(16)34)26-10-7-11-30(3)14(2)33/h8-9,12-13,29H,6-7,10-11H2,1-5H3,(H,26,27,28)
• InChIKey: FQUWKUMUZCGDQK-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 129.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.59
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorophenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]propyl]-N-methylacetamide?

The IUPAC name of N-[3-[[6-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorophenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]propyl]-N-methylacetamide (CID 164529607) is N-[3-[[6-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorophenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]propyl]-N-methylacetamide.

What is the SMILES notation for N-[3-[[6-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorophenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]propyl]-N-methylacetamide?

The canonical SMILES for N-[3-[[6-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorophenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]propyl]-N-methylacetamide is CCN(C)S(=O)(=O)Nc1ccc(F)c(-c2cc3cnc(NCCCN(C)C(C)=O)nc3n(C)c2=O)c1F.

What is the InChIKey of N-[3-[[6-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorophenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]propyl]-N-methylacetamide?

The InChIKey is FQUWKUMUZCGDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F2N7O4S/c1-6-31(4)37(35,36)29-18-9-8-17(24)19(20(18)25)16-12-15-13-27-23(28-21(15)32(5)22(16)34)26-10-7-11-30(3)14(2)33/h8-9,12-13,29H,6-7,10-11H2,1-5H3,(H,26,27,28).

What are the key properties of N-[3-[[6-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorophenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]propyl]-N-methylacetamide?

N-[3-[[6-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorophenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]propyl]-N-methylacetamide has a molecular weight of 537.59 g/mol, XLogP of 2.16, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[6-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorophenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]propyl]-N-methylacetamide is sourced from PubChem (CID 164529607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).