N-[3-[[2-[[6-[4-(dimethylsulfamoyl)piperazin-1-yl]-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;ethane

C28H36F3N9O4S — CID 145279129

About N-[3-[[2-[[6-[4-(dimethylsulfamoyl)piperazin-1-yl]-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;ethane

N-[3-[[2-[[6-[4-(dimethylsulfamoyl)piperazin-1-yl]-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;ethane (PubChem CID 145279129) has the molecular formula C28H36F3N9O4S and a molecular weight of 651.72 g/mol. Its IUPAC name is N-[3-[[2-[[6-[4-(dimethylsulfamoyl)piperazin-1-yl]-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;ethane.

Molecular Properties

• Compound Name: N-[3-[[2-[[6-[4-(dimethylsulfamoyl)piperazin-1-yl]-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;ethane
• PubChem CID: 145279129
• Molecular Formula: C28H36F3N9O4S
• Molecular Weight: 651.72 g/mol
• Exact Mass: 651.26
• IUPAC Name: N-[3-[[2-[[6-[4-(dimethylsulfamoyl)piperazin-1-yl]-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;ethane
• SMILES: C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(S(=O)(=O)N(C)C)CC4)nc3OC)ncc2C(F)(F)F)c1.CC
• InChI: InChI=1S/C26H30F3N9O4S.C2H6/c1-5-22(39)31-17-7-6-8-18(15-17)32-23-19(26(27,28)29)16-30-25(35-23)33-20-9-10-21(34-24(20)42-4)37-11-13-38(14-12-37)43(40,41)36(2)3;1-2/h5-10,15-16H,1,11-14H2,2-4H3,(H,31,39)(H2,30,32,33,35);1-2H3
• InChIKey: QSDMVBZZUGOSHA-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 144.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.72
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[[6-[4-(dimethylsulfamoyl)piperazin-1-yl]-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;ethane?

The IUPAC name of N-[3-[[2-[[6-[4-(dimethylsulfamoyl)piperazin-1-yl]-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;ethane (CID 145279129) is N-[3-[[2-[[6-[4-(dimethylsulfamoyl)piperazin-1-yl]-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;ethane.

What is the SMILES notation for N-[3-[[2-[[6-[4-(dimethylsulfamoyl)piperazin-1-yl]-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;ethane?

The canonical SMILES for N-[3-[[2-[[6-[4-(dimethylsulfamoyl)piperazin-1-yl]-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;ethane is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(S(=O)(=O)N(C)C)CC4)nc3OC)ncc2C(F)(F)F)c1.CC.

What is the InChIKey of N-[3-[[2-[[6-[4-(dimethylsulfamoyl)piperazin-1-yl]-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;ethane?

The InChIKey is QSDMVBZZUGOSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N9O4S.C2H6/c1-5-22(39)31-17-7-6-8-18(15-17)32-23-19(26(27,28)29)16-30-25(35-23)33-20-9-10-21(34-24(20)42-4)37-11-13-38(14-12-37)43(40,41)36(2)3;1-2/h5-10,15-16H,1,11-14H2,2-4H3,(H,31,39)(H2,30,32,33,35);1-2H3.

What are the key properties of N-[3-[[2-[[6-[4-(dimethylsulfamoyl)piperazin-1-yl]-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;ethane?

N-[3-[[2-[[6-[4-(dimethylsulfamoyl)piperazin-1-yl]-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;ethane has a molecular weight of 651.72 g/mol, XLogP of 4.47, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-[[6-[4-(dimethylsulfamoyl)piperazin-1-yl]-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;ethane is sourced from PubChem (CID 145279129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).