[3-[4-methoxy-2-(4-methylpiperazin-1-yl)-5-[[5-morpholin-4-yl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]anilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate

C34H41F3N8O7S — CID 153406306

About [3-[4-methoxy-2-(4-methylpiperazin-1-yl)-5-[[5-morpholin-4-yl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]anilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate

[3-[4-methoxy-2-(4-methylpiperazin-1-yl)-5-[[5-morpholin-4-yl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]anilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate (PubChem CID 153406306) has the molecular formula C34H41F3N8O7S and a molecular weight of 762.81 g/mol. Its IUPAC name is [3-[4-methoxy-2-(4-methylpiperazin-1-yl)-5-[[5-morpholin-4-yl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]anilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [3-[4-methoxy-2-(4-methylpiperazin-1-yl)-5-[[5-morpholin-4-yl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]anilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate
• PubChem CID: 153406306
• Molecular Formula: C34H41F3N8O7S
• Molecular Weight: 762.81 g/mol
• Exact Mass: 762.28
• IUPAC Name: [3-[4-methoxy-2-(4-methylpiperazin-1-yl)-5-[[5-morpholin-4-yl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]anilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate
• SMILES: C=C(OC(=O)C(F)(F)F)C(=O)Nc1cc(Nc2ncc(N3CCOCC3)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC)cc1N1CCN(C)CC1
• InChI: InChI=1S/C34H41F3N8O7S/c1-21(2)53(48,49)29-9-7-6-8-23(29)39-30-27(45-14-16-51-17-15-45)20-38-33(42-30)41-25-18-24(40-31(46)22(3)52-32(47)34(35,36)37)26(19-28(25)50-5)44-12-10-43(4)11-13-44/h6-9,18-21H,3,10-17H2,1-2,4-5H3,(H,40,46)(H2,38,39,41,42)
• InChIKey: FLVFDUGAOTYYFE-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 167.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.81
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[4-methoxy-2-(4-methylpiperazin-1-yl)-5-[[5-morpholin-4-yl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]anilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [3-[4-methoxy-2-(4-methylpiperazin-1-yl)-5-[[5-morpholin-4-yl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]anilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate (CID 153406306) is [3-[4-methoxy-2-(4-methylpiperazin-1-yl)-5-[[5-morpholin-4-yl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]anilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [3-[4-methoxy-2-(4-methylpiperazin-1-yl)-5-[[5-morpholin-4-yl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]anilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [3-[4-methoxy-2-(4-methylpiperazin-1-yl)-5-[[5-morpholin-4-yl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]anilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate is C=C(OC(=O)C(F)(F)F)C(=O)Nc1cc(Nc2ncc(N3CCOCC3)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC)cc1N1CCN(C)CC1.

What is the InChIKey of [3-[4-methoxy-2-(4-methylpiperazin-1-yl)-5-[[5-morpholin-4-yl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]anilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate?

The InChIKey is FLVFDUGAOTYYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41F3N8O7S/c1-21(2)53(48,49)29-9-7-6-8-23(29)39-30-27(45-14-16-51-17-15-45)20-38-33(42-30)41-25-18-24(40-31(46)22(3)52-32(47)34(35,36)37)26(19-28(25)50-5)44-12-10-43(4)11-13-44/h6-9,18-21H,3,10-17H2,1-2,4-5H3,(H,40,46)(H2,38,39,41,42).

What are the key properties of [3-[4-methoxy-2-(4-methylpiperazin-1-yl)-5-[[5-morpholin-4-yl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]anilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate?

[3-[4-methoxy-2-(4-methylpiperazin-1-yl)-5-[[5-morpholin-4-yl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]anilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 762.81 g/mol, XLogP of 4.30, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-methoxy-2-(4-methylpiperazin-1-yl)-5-[[5-morpholin-4-yl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]anilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 153406306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).