2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(methylamino)but-2-enamide

C29H27ClN6O3 — CID 69260779

About 2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(methylamino)but-2-enamide

2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(methylamino)but-2-enamide (PubChem CID 69260779) has the molecular formula C29H27ClN6O3 and a molecular weight of 543.03 g/mol. Its IUPAC name is 2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(methylamino)but-2-enamide.

Molecular Properties

• Compound Name: 2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(methylamino)but-2-enamide
• PubChem CID: 69260779
• Molecular Formula: C29H27ClN6O3
• Molecular Weight: 543.03 g/mol
• Exact Mass: 542.18
• IUPAC Name: 2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(methylamino)but-2-enamide
• SMILES: CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1C(=CCNC)C(N)=O
• InChI: InChI=1S/C29H27ClN6O3/c1-3-38-27-14-25-23(13-22(27)21(29(32)37)9-11-33-2)28(18(15-31)16-35-25)36-19-7-8-26(24(30)12-19)39-17-20-6-4-5-10-34-20/h4-10,12-14,16,33H,3,11,17H2,1-2H3,(H2,32,37)(H,35,36)
• InChIKey: QMAPQHPNBWYZOV-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 135.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.03
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(methylamino)but-2-enamide?

The IUPAC name of 2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(methylamino)but-2-enamide (CID 69260779) is 2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(methylamino)but-2-enamide.

What is the SMILES notation for 2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(methylamino)but-2-enamide?

The canonical SMILES for 2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(methylamino)but-2-enamide is CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1C(=CCNC)C(N)=O.

What is the InChIKey of 2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(methylamino)but-2-enamide?

The InChIKey is QMAPQHPNBWYZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN6O3/c1-3-38-27-14-25-23(13-22(27)21(29(32)37)9-11-33-2)28(18(15-31)16-35-25)36-19-7-8-26(24(30)12-19)39-17-20-6-4-5-10-34-20/h4-10,12-14,16,33H,3,11,17H2,1-2H3,(H2,32,37)(H,35,36).

What are the key properties of 2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(methylamino)but-2-enamide?

2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(methylamino)but-2-enamide has a molecular weight of 543.03 g/mol, XLogP of 4.96, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(methylamino)but-2-enamide is sourced from PubChem (CID 69260779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).