(E)-N-[4-[3-chloro-2,5,6-trideuterio-4-[dideuterio-(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-2,5,8-trideuterio-7-ethoxyquinolin-6-yl]-N,2,3,4,4-pentadeuterio-4-(dimethylamino)but-2-enamide

C31H31ClN6O3 — CID 58384924

About (E)-N-[4-[3-chloro-2,5,6-trideuterio-4-[dideuterio-(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-2,5,8-trideuterio-7-ethoxyquinolin-6-yl]-N,2,3,4,4-pentadeuterio-4-(dimethylamino)but-2-enamide

(E)-N-[4-[3-chloro-2,5,6-trideuterio-4-[dideuterio-(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-2,5,8-trideuterio-7-ethoxyquinolin-6-yl]-N,2,3,4,4-pentadeuterio-4-(dimethylamino)but-2-enamide (PubChem CID 58384924) has the molecular formula C31H31ClN6O3 and a molecular weight of 587.18 g/mol. Its IUPAC name is (E)-N-[4-[3-chloro-2,5,6-trideuterio-4-[dideuterio-(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-2,5,8-trideuterio-7-ethoxyquinolin-6-yl]-N,2,3,4,4-pentadeuterio-4-(dimethylamino)but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-[3-chloro-2,5,6-trideuterio-4-[dideuterio-(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-2,5,8-trideuterio-7-ethoxyquinolin-6-yl]-N,2,3,4,4-pentadeuterio-4-(dimethylamino)but-2-enamide
• PubChem CID: 58384924
• Molecular Formula: C31H31ClN6O3
• Molecular Weight: 587.18 g/mol
• Exact Mass: 586.32
• IUPAC Name: (E)-N-[4-[3-chloro-2,5,6-trideuterio-4-[dideuterio-(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-2,5,8-trideuterio-7-ethoxyquinolin-6-yl]-N,2,3,4,4-pentadeuterio-4-(dimethylamino)but-2-enamide
• SMILES: [2H]/C(C(=O)N([2H])c1c(OCC)c([2H])c2nc([2H])c(C#N)c(Nc3c([2H])c([2H])c(OC([2H])([2H])c4nc(C)c([2H])c([2H])c4[2H])c(Cl)c3[2H])c2c1[2H])=C(/[2H])C([2H])([2H])N(C)C
• InChI: InChI=1S/C31H31ClN6O3/c1-5-40-29-16-26-24(15-27(29)37-30(39)10-7-13-38(3)4)31(21(17-33)18-34-26)36-22-11-12-28(25(32)14-22)41-19-23-9-6-8-20(2)35-23/h6-12,14-16,18H,5,13,19H2,1-4H3,(H,34,36)(H,37,39)/b10-7+/i6D,7D,8D,9D,10D,11D,12D,13D2,14D,15D,16D,18D,19D2/hD
• InChIKey: NRWPYXODMNEFEX-IDSRBLGZSA-N
• XLogP: 6.24
• TPSA: 112.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.18
LogP ≤ 5	6.24
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-2,5,6-trideuterio-4-[dideuterio-(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-2,5,8-trideuterio-7-ethoxyquinolin-6-yl]-N,2,3,4,4-pentadeuterio-4-(dimethylamino)but-2-enamide?

The IUPAC name of (E)-N-[4-[3-chloro-2,5,6-trideuterio-4-[dideuterio-(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-2,5,8-trideuterio-7-ethoxyquinolin-6-yl]-N,2,3,4,4-pentadeuterio-4-(dimethylamino)but-2-enamide (CID 58384924) is (E)-N-[4-[3-chloro-2,5,6-trideuterio-4-[dideuterio-(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-2,5,8-trideuterio-7-ethoxyquinolin-6-yl]-N,2,3,4,4-pentadeuterio-4-(dimethylamino)but-2-enamide.

What is the SMILES notation for (E)-N-[4-[3-chloro-2,5,6-trideuterio-4-[dideuterio-(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-2,5,8-trideuterio-7-ethoxyquinolin-6-yl]-N,2,3,4,4-pentadeuterio-4-(dimethylamino)but-2-enamide?

The canonical SMILES for (E)-N-[4-[3-chloro-2,5,6-trideuterio-4-[dideuterio-(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-2,5,8-trideuterio-7-ethoxyquinolin-6-yl]-N,2,3,4,4-pentadeuterio-4-(dimethylamino)but-2-enamide is [2H]/C(C(=O)N([2H])c1c(OCC)c([2H])c2nc([2H])c(C#N)c(Nc3c([2H])c([2H])c(OC([2H])([2H])c4nc(C)c([2H])c([2H])c4[2H])c(Cl)c3[2H])c2c1[2H])=C(/[2H])C([2H])([2H])N(C)C.

What is the InChIKey of (E)-N-[4-[3-chloro-2,5,6-trideuterio-4-[dideuterio-(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-2,5,8-trideuterio-7-ethoxyquinolin-6-yl]-N,2,3,4,4-pentadeuterio-4-(dimethylamino)but-2-enamide?

The InChIKey is NRWPYXODMNEFEX-IDSRBLGZSA-N. The full InChI is InChI=1S/C31H31ClN6O3/c1-5-40-29-16-26-24(15-27(29)37-30(39)10-7-13-38(3)4)31(21(17-33)18-34-26)36-22-11-12-28(25(32)14-22)41-19-23-9-6-8-20(2)35-23/h6-12,14-16,18H,5,13,19H2,1-4H3,(H,34,36)(H,37,39)/b10-7+/i6D,7D,8D,9D,10D,11D,12D,13D2,14D,15D,16D,18D,19D2/hD.

What are the key properties of (E)-N-[4-[3-chloro-2,5,6-trideuterio-4-[dideuterio-(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-2,5,8-trideuterio-7-ethoxyquinolin-6-yl]-N,2,3,4,4-pentadeuterio-4-(dimethylamino)but-2-enamide?

(E)-N-[4-[3-chloro-2,5,6-trideuterio-4-[dideuterio-(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-2,5,8-trideuterio-7-ethoxyquinolin-6-yl]-N,2,3,4,4-pentadeuterio-4-(dimethylamino)but-2-enamide has a molecular weight of 587.18 g/mol, XLogP of 6.24, 11 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-2,5,6-trideuterio-4-[dideuterio-(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-2,5,8-trideuterio-7-ethoxyquinolin-6-yl]-N,2,3,4,4-pentadeuterio-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 58384924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).