[3-[3-[[[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-5-morpholin-4-ylpyrimidin-4-yl]amino]methyl]anilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate

C27H32F3N9O4 — CID 155757298

About [3-[3-[[[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-5-morpholin-4-ylpyrimidin-4-yl]amino]methyl]anilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate

[3-[3-[[[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-5-morpholin-4-ylpyrimidin-4-yl]amino]methyl]anilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate (PubChem CID 155757298) has the molecular formula C27H32F3N9O4 and a molecular weight of 603.61 g/mol. Its IUPAC name is [3-[3-[[[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-5-morpholin-4-ylpyrimidin-4-yl]amino]methyl]anilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [3-[3-[[[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-5-morpholin-4-ylpyrimidin-4-yl]amino]methyl]anilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate
• PubChem CID: 155757298
• Molecular Formula: C27H32F3N9O4
• Molecular Weight: 603.61 g/mol
• Exact Mass: 603.25
• IUPAC Name: [3-[3-[[[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-5-morpholin-4-ylpyrimidin-4-yl]amino]methyl]anilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate
• SMILES: C=C(OC(=O)C(F)(F)F)C(=O)Nc1cccc(CNc2nc(Nc3cnn(CCN(C)C)c3)ncc2N2CCOCC2)c1
• InChI: InChI=1S/C27H32F3N9O4/c1-18(43-25(41)27(28,29)30)24(40)34-20-6-4-5-19(13-20)14-31-23-22(38-9-11-42-12-10-38)16-32-26(36-23)35-21-15-33-39(17-21)8-7-37(2)3/h4-6,13,15-17H,1,7-12,14H2,2-3H3,(H,34,40)(H2,31,32,35,36)
• InChIKey: UYKHTCQUFPPXFO-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 138.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.61
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-[3-[[[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-5-morpholin-4-ylpyrimidin-4-yl]amino]methyl]anilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [3-[3-[[[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-5-morpholin-4-ylpyrimidin-4-yl]amino]methyl]anilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate (CID 155757298) is [3-[3-[[[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-5-morpholin-4-ylpyrimidin-4-yl]amino]methyl]anilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [3-[3-[[[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-5-morpholin-4-ylpyrimidin-4-yl]amino]methyl]anilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [3-[3-[[[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-5-morpholin-4-ylpyrimidin-4-yl]amino]methyl]anilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate is C=C(OC(=O)C(F)(F)F)C(=O)Nc1cccc(CNc2nc(Nc3cnn(CCN(C)C)c3)ncc2N2CCOCC2)c1.

What is the InChIKey of [3-[3-[[[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-5-morpholin-4-ylpyrimidin-4-yl]amino]methyl]anilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate?

The InChIKey is UYKHTCQUFPPXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N9O4/c1-18(43-25(41)27(28,29)30)24(40)34-20-6-4-5-19(13-20)14-31-23-22(38-9-11-42-12-10-38)16-32-26(36-23)35-21-15-33-39(17-21)8-7-37(2)3/h4-6,13,15-17H,1,7-12,14H2,2-3H3,(H,34,40)(H2,31,32,35,36).

What are the key properties of [3-[3-[[[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-5-morpholin-4-ylpyrimidin-4-yl]amino]methyl]anilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate?

[3-[3-[[[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-5-morpholin-4-ylpyrimidin-4-yl]amino]methyl]anilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 603.61 g/mol, XLogP of 2.98, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-[[[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-5-morpholin-4-ylpyrimidin-4-yl]amino]methyl]anilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 155757298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).