(E)-N-[3-[(E)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-cyano-2-methyl-3-pyridinyl]ethenyl]phenyl]-4-(dimethylamino)but-2-enamide

C33H31ClN6O2 — CID 71658997

About (E)-N-[3-[(E)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-cyano-2-methyl-3-pyridinyl]ethenyl]phenyl]-4-(dimethylamino)but-2-enamide

(E)-N-[3-[(E)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-cyano-2-methyl-3-pyridinyl]ethenyl]phenyl]-4-(dimethylamino)but-2-enamide (PubChem CID 71658997) has the molecular formula C33H31ClN6O2 and a molecular weight of 579.10 g/mol. Its IUPAC name is (E)-N-[3-[(E)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-cyano-2-methyl-3-pyridinyl]ethenyl]phenyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[3-[(E)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-cyano-2-methyl-3-pyridinyl]ethenyl]phenyl]-4-(dimethylamino)but-2-enamide
• PubChem CID: 71658997
• Molecular Formula: C33H31ClN6O2
• Molecular Weight: 579.10 g/mol
• Exact Mass: 578.22
• IUPAC Name: (E)-N-[3-[(E)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-cyano-2-methyl-3-pyridinyl]ethenyl]phenyl]-4-(dimethylamino)but-2-enamide
• SMILES: Cc1ncc(C#N)c(Nc2ccc(OCc3ccccn3)c(Cl)c2)c1/C=C/c1cccc(NC(=O)/C=C/CN(C)C)c1
• InChI: InChI=1S/C33H31ClN6O2/c1-23-29(14-12-24-8-6-10-26(18-24)38-32(41)11-7-17-40(2)3)33(25(20-35)21-37-23)39-27-13-15-31(30(34)19-27)42-22-28-9-4-5-16-36-28/h4-16,18-19,21H,17,22H2,1-3H3,(H,37,39)(H,38,41)/b11-7+,14-12+
• InChIKey: TWMZKGXRZWPZRK-OXDGOREKSA-N
• XLogP: 6.86
• TPSA: 103.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.10
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[(E)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-cyano-2-methyl-3-pyridinyl]ethenyl]phenyl]-4-(dimethylamino)but-2-enamide?

The IUPAC name of (E)-N-[3-[(E)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-cyano-2-methyl-3-pyridinyl]ethenyl]phenyl]-4-(dimethylamino)but-2-enamide (CID 71658997) is (E)-N-[3-[(E)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-cyano-2-methyl-3-pyridinyl]ethenyl]phenyl]-4-(dimethylamino)but-2-enamide.

What is the SMILES notation for (E)-N-[3-[(E)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-cyano-2-methyl-3-pyridinyl]ethenyl]phenyl]-4-(dimethylamino)but-2-enamide?

The canonical SMILES for (E)-N-[3-[(E)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-cyano-2-methyl-3-pyridinyl]ethenyl]phenyl]-4-(dimethylamino)but-2-enamide is Cc1ncc(C#N)c(Nc2ccc(OCc3ccccn3)c(Cl)c2)c1/C=C/c1cccc(NC(=O)/C=C/CN(C)C)c1.

What is the InChIKey of (E)-N-[3-[(E)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-cyano-2-methyl-3-pyridinyl]ethenyl]phenyl]-4-(dimethylamino)but-2-enamide?

The InChIKey is TWMZKGXRZWPZRK-OXDGOREKSA-N. The full InChI is InChI=1S/C33H31ClN6O2/c1-23-29(14-12-24-8-6-10-26(18-24)38-32(41)11-7-17-40(2)3)33(25(20-35)21-37-23)39-27-13-15-31(30(34)19-27)42-22-28-9-4-5-16-36-28/h4-16,18-19,21H,17,22H2,1-3H3,(H,37,39)(H,38,41)/b11-7+,14-12+.

What are the key properties of (E)-N-[3-[(E)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-cyano-2-methyl-3-pyridinyl]ethenyl]phenyl]-4-(dimethylamino)but-2-enamide?

(E)-N-[3-[(E)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-cyano-2-methyl-3-pyridinyl]ethenyl]phenyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 579.10 g/mol, XLogP of 6.86, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[3-[(E)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-cyano-2-methyl-3-pyridinyl]ethenyl]phenyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 71658997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).