N-[5-[2-[2-amino-4-[3-[(dimethylamino)methyl]phenyl]-6-ethylpyrimidin-5-yl]ethynyl]-2-methyl-3-pyridinyl]-2-fluoro-4-methylbenzenesulfonamide

C30H31FN6O2S — CID 71232953

About N-[5-[2-[2-amino-4-[3-[(dimethylamino)methyl]phenyl]-6-ethylpyrimidin-5-yl]ethynyl]-2-methyl-3-pyridinyl]-2-fluoro-4-methylbenzenesulfonamide

N-[5-[2-[2-amino-4-[3-[(dimethylamino)methyl]phenyl]-6-ethylpyrimidin-5-yl]ethynyl]-2-methyl-3-pyridinyl]-2-fluoro-4-methylbenzenesulfonamide (PubChem CID 71232953) has the molecular formula C30H31FN6O2S and a molecular weight of 558.68 g/mol. Its IUPAC name is N-[5-[2-[2-amino-4-[3-[(dimethylamino)methyl]phenyl]-6-ethylpyrimidin-5-yl]ethynyl]-2-methyl-3-pyridinyl]-2-fluoro-4-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[5-[2-[2-amino-4-[3-[(dimethylamino)methyl]phenyl]-6-ethylpyrimidin-5-yl]ethynyl]-2-methyl-3-pyridinyl]-2-fluoro-4-methylbenzenesulfonamide
• PubChem CID: 71232953
• Molecular Formula: C30H31FN6O2S
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.22
• IUPAC Name: N-[5-[2-[2-amino-4-[3-[(dimethylamino)methyl]phenyl]-6-ethylpyrimidin-5-yl]ethynyl]-2-methyl-3-pyridinyl]-2-fluoro-4-methylbenzenesulfonamide
• SMILES: CCc1nc(N)nc(-c2cccc(CN(C)C)c2)c1C#Cc1cnc(C)c(NS(=O)(=O)c2ccc(C)cc2F)c1
• InChI: InChI=1S/C30H31FN6O2S/c1-6-26-24(29(35-30(32)34-26)23-9-7-8-22(15-23)18-37(4)5)12-11-21-16-27(20(3)33-17-21)36-40(38,39)28-13-10-19(2)14-25(28)31/h7-10,13-17,36H,6,18H2,1-5H3,(H2,32,34,35)
• InChIKey: RAIXRTBYLPAMAJ-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 114.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.68
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[2-amino-4-[3-[(dimethylamino)methyl]phenyl]-6-ethylpyrimidin-5-yl]ethynyl]-2-methyl-3-pyridinyl]-2-fluoro-4-methylbenzenesulfonamide?

The IUPAC name of N-[5-[2-[2-amino-4-[3-[(dimethylamino)methyl]phenyl]-6-ethylpyrimidin-5-yl]ethynyl]-2-methyl-3-pyridinyl]-2-fluoro-4-methylbenzenesulfonamide (CID 71232953) is N-[5-[2-[2-amino-4-[3-[(dimethylamino)methyl]phenyl]-6-ethylpyrimidin-5-yl]ethynyl]-2-methyl-3-pyridinyl]-2-fluoro-4-methylbenzenesulfonamide.

What is the SMILES notation for N-[5-[2-[2-amino-4-[3-[(dimethylamino)methyl]phenyl]-6-ethylpyrimidin-5-yl]ethynyl]-2-methyl-3-pyridinyl]-2-fluoro-4-methylbenzenesulfonamide?

The canonical SMILES for N-[5-[2-[2-amino-4-[3-[(dimethylamino)methyl]phenyl]-6-ethylpyrimidin-5-yl]ethynyl]-2-methyl-3-pyridinyl]-2-fluoro-4-methylbenzenesulfonamide is CCc1nc(N)nc(-c2cccc(CN(C)C)c2)c1C#Cc1cnc(C)c(NS(=O)(=O)c2ccc(C)cc2F)c1.

What is the InChIKey of N-[5-[2-[2-amino-4-[3-[(dimethylamino)methyl]phenyl]-6-ethylpyrimidin-5-yl]ethynyl]-2-methyl-3-pyridinyl]-2-fluoro-4-methylbenzenesulfonamide?

The InChIKey is RAIXRTBYLPAMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN6O2S/c1-6-26-24(29(35-30(32)34-26)23-9-7-8-22(15-23)18-37(4)5)12-11-21-16-27(20(3)33-17-21)36-40(38,39)28-13-10-19(2)14-25(28)31/h7-10,13-17,36H,6,18H2,1-5H3,(H2,32,34,35).

What are the key properties of N-[5-[2-[2-amino-4-[3-[(dimethylamino)methyl]phenyl]-6-ethylpyrimidin-5-yl]ethynyl]-2-methyl-3-pyridinyl]-2-fluoro-4-methylbenzenesulfonamide?

N-[5-[2-[2-amino-4-[3-[(dimethylamino)methyl]phenyl]-6-ethylpyrimidin-5-yl]ethynyl]-2-methyl-3-pyridinyl]-2-fluoro-4-methylbenzenesulfonamide has a molecular weight of 558.68 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-[2-amino-4-[3-[(dimethylamino)methyl]phenyl]-6-ethylpyrimidin-5-yl]ethynyl]-2-methyl-3-pyridinyl]-2-fluoro-4-methylbenzenesulfonamide is sourced from PubChem (CID 71232953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).