(E)-4-(dimethylamino)-1-[6-[[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]spiro[2H-indole-3,1'-cyclobutane]-1-yl]but-2-en-1-one

C31H36FN7O2 — CID 118507495

About (E)-4-(dimethylamino)-1-[6-[[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]spiro[2H-indole-3,1'-cyclobutane]-1-yl]but-2-en-1-one

(E)-4-(dimethylamino)-1-[6-[[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]spiro[2H-indole-3,1'-cyclobutane]-1-yl]but-2-en-1-one (PubChem CID 118507495) has the molecular formula C31H36FN7O2 and a molecular weight of 557.67 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-1-[6-[[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]spiro[2H-indole-3,1'-cyclobutane]-1-yl]but-2-en-1-one.

Molecular Properties

• Compound Name: (E)-4-(dimethylamino)-1-[6-[[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]spiro[2H-indole-3,1'-cyclobutane]-1-yl]but-2-en-1-one
• PubChem CID: 118507495
• Molecular Formula: C31H36FN7O2
• Molecular Weight: 557.67 g/mol
• Exact Mass: 557.29
• IUPAC Name: (E)-4-(dimethylamino)-1-[6-[[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]spiro[2H-indole-3,1'-cyclobutane]-1-yl]but-2-en-1-one
• SMILES: CN(C)C/C=C/C(=O)N1CC2(CCC2)c2ccc(Nc3nc(Nc4ccc(N5CCOCC5)cc4)ncc3F)cc21
• InChI: InChI=1S/C31H36FN7O2/c1-37(2)14-3-5-28(40)39-21-31(12-4-13-31)25-11-8-23(19-27(25)39)34-29-26(32)20-33-30(36-29)35-22-6-9-24(10-7-22)38-15-17-41-18-16-38/h3,5-11,19-20H,4,12-18,21H2,1-2H3,(H2,33,34,35,36)/b5-3+
• InChIKey: IRZCQJPVROESQG-HWKANZROSA-N
• XLogP: 4.83
• TPSA: 85.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.67
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-1-[6-[[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]spiro[2H-indole-3,1'-cyclobutane]-1-yl]but-2-en-1-one?

The IUPAC name of (E)-4-(dimethylamino)-1-[6-[[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]spiro[2H-indole-3,1'-cyclobutane]-1-yl]but-2-en-1-one (CID 118507495) is (E)-4-(dimethylamino)-1-[6-[[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]spiro[2H-indole-3,1'-cyclobutane]-1-yl]but-2-en-1-one.

What is the SMILES notation for (E)-4-(dimethylamino)-1-[6-[[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]spiro[2H-indole-3,1'-cyclobutane]-1-yl]but-2-en-1-one?

The canonical SMILES for (E)-4-(dimethylamino)-1-[6-[[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]spiro[2H-indole-3,1'-cyclobutane]-1-yl]but-2-en-1-one is CN(C)C/C=C/C(=O)N1CC2(CCC2)c2ccc(Nc3nc(Nc4ccc(N5CCOCC5)cc4)ncc3F)cc21.

What is the InChIKey of (E)-4-(dimethylamino)-1-[6-[[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]spiro[2H-indole-3,1'-cyclobutane]-1-yl]but-2-en-1-one?

The InChIKey is IRZCQJPVROESQG-HWKANZROSA-N. The full InChI is InChI=1S/C31H36FN7O2/c1-37(2)14-3-5-28(40)39-21-31(12-4-13-31)25-11-8-23(19-27(25)39)34-29-26(32)20-33-30(36-29)35-22-6-9-24(10-7-22)38-15-17-41-18-16-38/h3,5-11,19-20H,4,12-18,21H2,1-2H3,(H2,33,34,35,36)/b5-3+.

What are the key properties of (E)-4-(dimethylamino)-1-[6-[[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]spiro[2H-indole-3,1'-cyclobutane]-1-yl]but-2-en-1-one?

(E)-4-(dimethylamino)-1-[6-[[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]spiro[2H-indole-3,1'-cyclobutane]-1-yl]but-2-en-1-one has a molecular weight of 557.67 g/mol, XLogP of 4.83, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-(dimethylamino)-1-[6-[[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]spiro[2H-indole-3,1'-cyclobutane]-1-yl]but-2-en-1-one is sourced from PubChem (CID 118507495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).