(E)-N-[3-cyano-7-ethoxy-2-ethyl-4-[[2-[(6-methyl-2-pyridinyl)methyl]indazol-5-yl]amino]quinolin-6-yl]-4-(dimethylamino)but-2-enamide

C34H36N8O2 — CID 177179386

About (E)-N-[3-cyano-7-ethoxy-2-ethyl-4-[[2-[(6-methyl-2-pyridinyl)methyl]indazol-5-yl]amino]quinolin-6-yl]-4-(dimethylamino)but-2-enamide

(E)-N-[3-cyano-7-ethoxy-2-ethyl-4-[[2-[(6-methyl-2-pyridinyl)methyl]indazol-5-yl]amino]quinolin-6-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 177179386) has the molecular formula C34H36N8O2 and a molecular weight of 588.72 g/mol. Its IUPAC name is (E)-N-[3-cyano-7-ethoxy-2-ethyl-4-[[2-[(6-methyl-2-pyridinyl)methyl]indazol-5-yl]amino]quinolin-6-yl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[3-cyano-7-ethoxy-2-ethyl-4-[[2-[(6-methyl-2-pyridinyl)methyl]indazol-5-yl]amino]quinolin-6-yl]-4-(dimethylamino)but-2-enamide
• PubChem CID: 177179386
• Molecular Formula: C34H36N8O2
• Molecular Weight: 588.72 g/mol
• Exact Mass: 588.30
• IUPAC Name: (E)-N-[3-cyano-7-ethoxy-2-ethyl-4-[[2-[(6-methyl-2-pyridinyl)methyl]indazol-5-yl]amino]quinolin-6-yl]-4-(dimethylamino)but-2-enamide
• SMILES: CCOc1cc2nc(CC)c(C#N)c(Nc3ccc4nn(Cc5cccc(C)n5)cc4c3)c2cc1NC(=O)/C=C/CN(C)C
• InChI: InChI=1S/C34H36N8O2/c1-6-28-27(19-35)34(26-17-31(32(44-7-2)18-30(26)38-28)39-33(43)12-9-15-41(4)5)37-24-13-14-29-23(16-24)20-42(40-29)21-25-11-8-10-22(3)36-25/h8-14,16-18,20H,6-7,15,21H2,1-5H3,(H,37,38)(H,39,43)/b12-9+
• InChIKey: GRSOIZDCNMTMTJ-FMIVXFBMSA-N
• XLogP: 5.97
• TPSA: 120.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.72
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-cyano-7-ethoxy-2-ethyl-4-[[2-[(6-methyl-2-pyridinyl)methyl]indazol-5-yl]amino]quinolin-6-yl]-4-(dimethylamino)but-2-enamide?

The IUPAC name of (E)-N-[3-cyano-7-ethoxy-2-ethyl-4-[[2-[(6-methyl-2-pyridinyl)methyl]indazol-5-yl]amino]quinolin-6-yl]-4-(dimethylamino)but-2-enamide (CID 177179386) is (E)-N-[3-cyano-7-ethoxy-2-ethyl-4-[[2-[(6-methyl-2-pyridinyl)methyl]indazol-5-yl]amino]quinolin-6-yl]-4-(dimethylamino)but-2-enamide.

What is the SMILES notation for (E)-N-[3-cyano-7-ethoxy-2-ethyl-4-[[2-[(6-methyl-2-pyridinyl)methyl]indazol-5-yl]amino]quinolin-6-yl]-4-(dimethylamino)but-2-enamide?

The canonical SMILES for (E)-N-[3-cyano-7-ethoxy-2-ethyl-4-[[2-[(6-methyl-2-pyridinyl)methyl]indazol-5-yl]amino]quinolin-6-yl]-4-(dimethylamino)but-2-enamide is CCOc1cc2nc(CC)c(C#N)c(Nc3ccc4nn(Cc5cccc(C)n5)cc4c3)c2cc1NC(=O)/C=C/CN(C)C.

What is the InChIKey of (E)-N-[3-cyano-7-ethoxy-2-ethyl-4-[[2-[(6-methyl-2-pyridinyl)methyl]indazol-5-yl]amino]quinolin-6-yl]-4-(dimethylamino)but-2-enamide?

The InChIKey is GRSOIZDCNMTMTJ-FMIVXFBMSA-N. The full InChI is InChI=1S/C34H36N8O2/c1-6-28-27(19-35)34(26-17-31(32(44-7-2)18-30(26)38-28)39-33(43)12-9-15-41(4)5)37-24-13-14-29-23(16-24)20-42(40-29)21-25-11-8-10-22(3)36-25/h8-14,16-18,20H,6-7,15,21H2,1-5H3,(H,37,38)(H,39,43)/b12-9+.

What are the key properties of (E)-N-[3-cyano-7-ethoxy-2-ethyl-4-[[2-[(6-methyl-2-pyridinyl)methyl]indazol-5-yl]amino]quinolin-6-yl]-4-(dimethylamino)but-2-enamide?

(E)-N-[3-cyano-7-ethoxy-2-ethyl-4-[[2-[(6-methyl-2-pyridinyl)methyl]indazol-5-yl]amino]quinolin-6-yl]-4-(dimethylamino)but-2-enamide has a molecular weight of 588.72 g/mol, XLogP of 5.97, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[3-cyano-7-ethoxy-2-ethyl-4-[[2-[(6-methyl-2-pyridinyl)methyl]indazol-5-yl]amino]quinolin-6-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 177179386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).