(E)-N-[4-[3-chloro-4-[(2-propan-2-yl-4-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide

C33H35ClN6O3 — CID 177179488

About (E)-N-[4-[3-chloro-4-[(2-propan-2-yl-4-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide

(E)-N-[4-[3-chloro-4-[(2-propan-2-yl-4-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 177179488) has the molecular formula C33H35ClN6O3 and a molecular weight of 599.14 g/mol. Its IUPAC name is (E)-N-[4-[3-chloro-4-[(2-propan-2-yl-4-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-[3-chloro-4-[(2-propan-2-yl-4-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
• PubChem CID: 177179488
• Molecular Formula: C33H35ClN6O3
• Molecular Weight: 599.14 g/mol
• Exact Mass: 598.25
• IUPAC Name: (E)-N-[4-[3-chloro-4-[(2-propan-2-yl-4-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
• SMILES: CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccnc(C(C)C)c4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
• InChI: InChI=1S/C33H35ClN6O3/c1-6-42-31-17-28-25(16-29(31)39-32(41)8-7-13-40(4)5)33(23(18-35)19-37-28)38-24-9-10-30(26(34)15-24)43-20-22-11-12-36-27(14-22)21(2)3/h7-12,14-17,19,21H,6,13,20H2,1-5H3,(H,37,38)(H,39,41)/b8-7+
• InChIKey: ZNDYFPVJXLKLDR-BQYQJAHWSA-N
• XLogP: 7.06
• TPSA: 112.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.14
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	2
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 (E)-N-[4-[3-chloro-4-[(2-propan-2-yl-4-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide?

The IUPAC name of (E)-N-[4-[3-chloro-4-[(2-propan-2-yl-4-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide (CID 177179488) is (E)-N-[4-[3-chloro-4-[(2-propan-2-yl-4-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide.

What is the SMILES notation for (E)-N-[4-[3-chloro-4-[(2-propan-2-yl-4-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide?

The canonical SMILES for (E)-N-[4-[3-chloro-4-[(2-propan-2-yl-4-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide is CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccnc(C(C)C)c4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C.

What is the InChIKey of (E)-N-[4-[3-chloro-4-[(2-propan-2-yl-4-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide?

The InChIKey is ZNDYFPVJXLKLDR-BQYQJAHWSA-N. The full InChI is InChI=1S/C33H35ClN6O3/c1-6-42-31-17-28-25(16-29(31)39-32(41)8-7-13-40(4)5)33(23(18-35)19-37-28)38-24-9-10-30(26(34)15-24)43-20-22-11-12-36-27(14-22)21(2)3/h7-12,14-17,19,21H,6,13,20H2,1-5H3,(H,37,38)(H,39,41)/b8-7+.

What are the key properties of (E)-N-[4-[3-chloro-4-[(2-propan-2-yl-4-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide?

(E)-N-[4-[3-chloro-4-[(2-propan-2-yl-4-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide has a molecular weight of 599.14 g/mol, XLogP of 7.06, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-[3-chloro-4-[(2-propan-2-yl-4-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 177179488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).