(E)-N-[3-cyano-7-ethoxy-2-ethyl-4-[[2-(pyridin-2-ylmethyl)indazol-5-yl]amino]quinolin-6-yl]-4-[(3R)-3-methylmorpholin-4-yl]but-2-enamide

C36H38N8O3 — CID 177179646

About (E)-N-[3-cyano-7-ethoxy-2-ethyl-4-[[2-(pyridin-2-ylmethyl)indazol-5-yl]amino]quinolin-6-yl]-4-[(3R)-3-methylmorpholin-4-yl]but-2-enamide

(E)-N-[3-cyano-7-ethoxy-2-ethyl-4-[[2-(pyridin-2-ylmethyl)indazol-5-yl]amino]quinolin-6-yl]-4-[(3R)-3-methylmorpholin-4-yl]but-2-enamide (PubChem CID 177179646) has the molecular formula C36H38N8O3 and a molecular weight of 630.75 g/mol. Its IUPAC name is (E)-N-[3-cyano-7-ethoxy-2-ethyl-4-[[2-(pyridin-2-ylmethyl)indazol-5-yl]amino]quinolin-6-yl]-4-[(3R)-3-methylmorpholin-4-yl]but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[3-cyano-7-ethoxy-2-ethyl-4-[[2-(pyridin-2-ylmethyl)indazol-5-yl]amino]quinolin-6-yl]-4-[(3R)-3-methylmorpholin-4-yl]but-2-enamide
• PubChem CID: 177179646
• Molecular Formula: C36H38N8O3
• Molecular Weight: 630.75 g/mol
• Exact Mass: 630.31
• IUPAC Name: (E)-N-[3-cyano-7-ethoxy-2-ethyl-4-[[2-(pyridin-2-ylmethyl)indazol-5-yl]amino]quinolin-6-yl]-4-[(3R)-3-methylmorpholin-4-yl]but-2-enamide
• SMILES: CCOc1cc2nc(CC)c(C#N)c(Nc3ccc4nn(Cc5ccccn5)cc4c3)c2cc1NC(=O)/C=C/CN1CCOC[C@H]1C
• InChI: InChI=1S/C36H38N8O3/c1-4-30-29(20-37)36(39-26-11-12-31-25(17-26)21-44(42-31)22-27-9-6-7-13-38-27)28-18-33(34(47-5-2)19-32(28)40-30)41-35(45)10-8-14-43-15-16-46-23-24(43)3/h6-13,17-19,21,24H,4-5,14-16,22-23H2,1-3H3,(H,39,40)(H,41,45)/b10-8+/t24-/m1/s1
• InChIKey: BIWQRDPEUGTXAR-PVOYRIJTSA-N
• XLogP: 5.82
• TPSA: 130.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.75
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-(pyridin-2-ylmethyl)indazol-5-yl]amino]quinolin-6-yl]-4-[(3R)-3-methylmorpholin-4-yl]but-2-enamide?

The IUPAC name of (E)-N-[3-cyano-7-ethoxy-2-ethyl-4-[[2-(pyridin-2-ylmethyl)indazol-5-yl]amino]quinolin-6-yl]-4-[(3R)-3-methylmorpholin-4-yl]but-2-enamide (CID 177179646) is (E)-N-[3-cyano-7-ethoxy-2-ethyl-4-[[2-(pyridin-2-ylmethyl)indazol-5-yl]amino]quinolin-6-yl]-4-[(3R)-3-methylmorpholin-4-yl]but-2-enamide.

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

The canonical SMILES for (E)-N-[3-cyano-7-ethoxy-2-ethyl-4-[[2-(pyridin-2-ylmethyl)indazol-5-yl]amino]quinolin-6-yl]-4-[(3R)-3-methylmorpholin-4-yl]but-2-enamide is CCOc1cc2nc(CC)c(C#N)c(Nc3ccc4nn(Cc5ccccn5)cc4c3)c2cc1NC(=O)/C=C/CN1CCOC[C@H]1C.

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

The InChIKey is BIWQRDPEUGTXAR-PVOYRIJTSA-N. The full InChI is InChI=1S/C36H38N8O3/c1-4-30-29(20-37)36(39-26-11-12-31-25(17-26)21-44(42-31)22-27-9-6-7-13-38-27)28-18-33(34(47-5-2)19-32(28)40-30)41-35(45)10-8-14-43-15-16-46-23-24(43)3/h6-13,17-19,21,24H,4-5,14-16,22-23H2,1-3H3,(H,39,40)(H,41,45)/b10-8+/t24-/m1/s1.

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

(E)-N-[3-cyano-7-ethoxy-2-ethyl-4-[[2-(pyridin-2-ylmethyl)indazol-5-yl]amino]quinolin-6-yl]-4-[(3R)-3-methylmorpholin-4-yl]but-2-enamide has a molecular weight of 630.75 g/mol, XLogP of 5.82, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[3-cyano-7-ethoxy-2-ethyl-4-[[2-(pyridin-2-ylmethyl)indazol-5-yl]amino]quinolin-6-yl]-4-[(3R)-3-methylmorpholin-4-yl]but-2-enamide is sourced from PubChem (CID 177179646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).