N-[4-[4-amino-7-methyl-5-[4-[methyl(2,2,2-trifluoroethyl)sulfamoyl]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide

C26H25F3N6O3S — CID 155309289

About N-[4-[4-amino-7-methyl-5-[4-[methyl(2,2,2-trifluoroethyl)sulfamoyl]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide

N-[4-[4-amino-7-methyl-5-[4-[methyl(2,2,2-trifluoroethyl)sulfamoyl]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (PubChem CID 155309289) has the molecular formula C26H25F3N6O3S and a molecular weight of 558.59 g/mol. Its IUPAC name is N-[4-[4-amino-7-methyl-5-[4-[methyl(2,2,2-trifluoroethyl)sulfamoyl]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-7-methyl-5-[4-[methyl(2,2,2-trifluoroethyl)sulfamoyl]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
• PubChem CID: 155309289
• Molecular Formula: C26H25F3N6O3S
• Molecular Weight: 558.59 g/mol
• Exact Mass: 558.17
• IUPAC Name: N-[4-[4-amino-7-methyl-5-[4-[methyl(2,2,2-trifluoroethyl)sulfamoyl]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
• SMILES: C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(S(=O)(=O)N(C)CC(F)(F)F)cc3)c3c(N)ncnc3n2C)cc1
• InChI: InChI=1S/C26H25F3N6O3S/c1-15(2)25(36)33-18-9-5-17(6-10-18)22-20(21-23(30)31-14-32-24(21)35(22)4)16-7-11-19(12-8-16)39(37,38)34(3)13-26(27,28)29/h5-12,14H,1,13H2,2-4H3,(H,33,36)(H2,30,31,32)
• InChIKey: GFSVVESFNKXPIF-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 123.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.59
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-methyl-5-[4-[methyl(2,2,2-trifluoroethyl)sulfamoyl]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

The IUPAC name of N-[4-[4-amino-7-methyl-5-[4-[methyl(2,2,2-trifluoroethyl)sulfamoyl]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (CID 155309289) is N-[4-[4-amino-7-methyl-5-[4-[methyl(2,2,2-trifluoroethyl)sulfamoyl]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide.

What is the SMILES notation for N-[4-[4-amino-7-methyl-5-[4-[methyl(2,2,2-trifluoroethyl)sulfamoyl]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

The canonical SMILES for N-[4-[4-amino-7-methyl-5-[4-[methyl(2,2,2-trifluoroethyl)sulfamoyl]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide is C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(S(=O)(=O)N(C)CC(F)(F)F)cc3)c3c(N)ncnc3n2C)cc1.

What is the InChIKey of N-[4-[4-amino-7-methyl-5-[4-[methyl(2,2,2-trifluoroethyl)sulfamoyl]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

The InChIKey is GFSVVESFNKXPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N6O3S/c1-15(2)25(36)33-18-9-5-17(6-10-18)22-20(21-23(30)31-14-32-24(21)35(22)4)16-7-11-19(12-8-16)39(37,38)34(3)13-26(27,28)29/h5-12,14H,1,13H2,2-4H3,(H,33,36)(H2,30,31,32).

What are the key properties of N-[4-[4-amino-7-methyl-5-[4-[methyl(2,2,2-trifluoroethyl)sulfamoyl]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

N-[4-[4-amino-7-methyl-5-[4-[methyl(2,2,2-trifluoroethyl)sulfamoyl]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide has a molecular weight of 558.59 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-7-methyl-5-[4-[methyl(2,2,2-trifluoroethyl)sulfamoyl]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 155309289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).