4-(dimethylamino)-N-methyl-N-[(2S)-1-oxo-1-[5-[4-(propylamino)-2-[3-(trifluoromethoxy)anilino]pyrimidin-5-yl]pent-4-ynylamino]propan-2-yl]but-2-enamide

C29H38F3N7O3 — CID 123206520

About 4-(dimethylamino)-N-methyl-N-[(2S)-1-oxo-1-[5-[4-(propylamino)-2-[3-(trifluoromethoxy)anilino]pyrimidin-5-yl]pent-4-ynylamino]propan-2-yl]but-2-enamide

4-(dimethylamino)-N-methyl-N-[(2S)-1-oxo-1-[5-[4-(propylamino)-2-[3-(trifluoromethoxy)anilino]pyrimidin-5-yl]pent-4-ynylamino]propan-2-yl]but-2-enamide (PubChem CID 123206520) has the molecular formula C29H38F3N7O3 and a molecular weight of 589.66 g/mol. Its IUPAC name is 4-(dimethylamino)-N-methyl-N-[(2S)-1-oxo-1-[5-[4-(propylamino)-2-[3-(trifluoromethoxy)anilino]pyrimidin-5-yl]pent-4-ynylamino]propan-2-yl]but-2-enamide.

Molecular Properties

• Compound Name: 4-(dimethylamino)-N-methyl-N-[(2S)-1-oxo-1-[5-[4-(propylamino)-2-[3-(trifluoromethoxy)anilino]pyrimidin-5-yl]pent-4-ynylamino]propan-2-yl]but-2-enamide
• PubChem CID: 123206520
• Molecular Formula: C29H38F3N7O3
• Molecular Weight: 589.66 g/mol
• Exact Mass: 589.30
• IUPAC Name: 4-(dimethylamino)-N-methyl-N-[(2S)-1-oxo-1-[5-[4-(propylamino)-2-[3-(trifluoromethoxy)anilino]pyrimidin-5-yl]pent-4-ynylamino]propan-2-yl]but-2-enamide
• SMILES: CCCNc1nc(Nc2cccc(OC(F)(F)F)c2)ncc1C#CCCCNC(=O)[C@H](C)N(C)C(=O)C=CCN(C)C
• InChI: InChI=1S/C29H38F3N7O3/c1-6-16-33-26-22(20-35-28(37-26)36-23-13-10-14-24(19-23)42-29(30,31)32)12-8-7-9-17-34-27(41)21(2)39(5)25(40)15-11-18-38(3)4/h10-11,13-15,19-21H,6-7,9,16-18H2,1-5H3,(H,34,41)(H2,33,35,36,37)/t21-/m0/s1
• InChIKey: DNMNCWLYGNQRAQ-NRFANRHFSA-N
• XLogP: 4.15
• TPSA: 111.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.66
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-methyl-N-[(2S)-1-oxo-1-[5-[4-(propylamino)-2-[3-(trifluoromethoxy)anilino]pyrimidin-5-yl]pent-4-ynylamino]propan-2-yl]but-2-enamide?

The IUPAC name of 4-(dimethylamino)-N-methyl-N-[(2S)-1-oxo-1-[5-[4-(propylamino)-2-[3-(trifluoromethoxy)anilino]pyrimidin-5-yl]pent-4-ynylamino]propan-2-yl]but-2-enamide (CID 123206520) is 4-(dimethylamino)-N-methyl-N-[(2S)-1-oxo-1-[5-[4-(propylamino)-2-[3-(trifluoromethoxy)anilino]pyrimidin-5-yl]pent-4-ynylamino]propan-2-yl]but-2-enamide.

What is the SMILES notation for 4-(dimethylamino)-N-methyl-N-[(2S)-1-oxo-1-[5-[4-(propylamino)-2-[3-(trifluoromethoxy)anilino]pyrimidin-5-yl]pent-4-ynylamino]propan-2-yl]but-2-enamide?

The canonical SMILES for 4-(dimethylamino)-N-methyl-N-[(2S)-1-oxo-1-[5-[4-(propylamino)-2-[3-(trifluoromethoxy)anilino]pyrimidin-5-yl]pent-4-ynylamino]propan-2-yl]but-2-enamide is CCCNc1nc(Nc2cccc(OC(F)(F)F)c2)ncc1C#CCCCNC(=O)[C@H](C)N(C)C(=O)C=CCN(C)C.

What is the InChIKey of 4-(dimethylamino)-N-methyl-N-[(2S)-1-oxo-1-[5-[4-(propylamino)-2-[3-(trifluoromethoxy)anilino]pyrimidin-5-yl]pent-4-ynylamino]propan-2-yl]but-2-enamide?

The InChIKey is DNMNCWLYGNQRAQ-NRFANRHFSA-N. The full InChI is InChI=1S/C29H38F3N7O3/c1-6-16-33-26-22(20-35-28(37-26)36-23-13-10-14-24(19-23)42-29(30,31)32)12-8-7-9-17-34-27(41)21(2)39(5)25(40)15-11-18-38(3)4/h10-11,13-15,19-21H,6-7,9,16-18H2,1-5H3,(H,34,41)(H2,33,35,36,37)/t21-/m0/s1.

What are the key properties of 4-(dimethylamino)-N-methyl-N-[(2S)-1-oxo-1-[5-[4-(propylamino)-2-[3-(trifluoromethoxy)anilino]pyrimidin-5-yl]pent-4-ynylamino]propan-2-yl]but-2-enamide?

4-(dimethylamino)-N-methyl-N-[(2S)-1-oxo-1-[5-[4-(propylamino)-2-[3-(trifluoromethoxy)anilino]pyrimidin-5-yl]pent-4-ynylamino]propan-2-yl]but-2-enamide has a molecular weight of 589.66 g/mol, XLogP of 4.15, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylamino)-N-methyl-N-[(2S)-1-oxo-1-[5-[4-(propylamino)-2-[3-(trifluoromethoxy)anilino]pyrimidin-5-yl]pent-4-ynylamino]propan-2-yl]but-2-enamide is sourced from PubChem (CID 123206520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).