(E)-N-[[5-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]methyl]-4-(dimethylamino)but-2-enamide

C26H26ClN7O3 — CID 53358357

About (E)-N-[[5-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]methyl]-4-(dimethylamino)but-2-enamide

(E)-N-[[5-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]methyl]-4-(dimethylamino)but-2-enamide (PubChem CID 53358357) has the molecular formula C26H26ClN7O3 and a molecular weight of 519.99 g/mol. Its IUPAC name is (E)-N-[[5-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]methyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[[5-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]methyl]-4-(dimethylamino)but-2-enamide
• PubChem CID: 53358357
• Molecular Formula: C26H26ClN7O3
• Molecular Weight: 519.99 g/mol
• Exact Mass: 519.18
• IUPAC Name: (E)-N-[[5-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]methyl]-4-(dimethylamino)but-2-enamide
• SMILES: CN(C)C/C=C/C(=O)NCc1cc(-c2cncnc2Nc2ccc(OCc3ccccn3)c(Cl)c2)on1
• InChI: InChI=1S/C26H26ClN7O3/c1-34(2)11-5-7-25(35)30-14-20-13-24(37-33-20)21-15-28-17-31-26(21)32-18-8-9-23(22(27)12-18)36-16-19-6-3-4-10-29-19/h3-10,12-13,15,17H,11,14,16H2,1-2H3,(H,30,35)(H,28,31,32)/b7-5+
• InChIKey: ZJZCAONBOJYBSE-FNORWQNLSA-N
• XLogP: 4.24
• TPSA: 118.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.99
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[5-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]methyl]-4-(dimethylamino)but-2-enamide?

The IUPAC name of (E)-N-[[5-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]methyl]-4-(dimethylamino)but-2-enamide (CID 53358357) is (E)-N-[[5-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]methyl]-4-(dimethylamino)but-2-enamide.

What is the SMILES notation for (E)-N-[[5-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]methyl]-4-(dimethylamino)but-2-enamide?

The canonical SMILES for (E)-N-[[5-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]methyl]-4-(dimethylamino)but-2-enamide is CN(C)C/C=C/C(=O)NCc1cc(-c2cncnc2Nc2ccc(OCc3ccccn3)c(Cl)c2)on1.

What is the InChIKey of (E)-N-[[5-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]methyl]-4-(dimethylamino)but-2-enamide?

The InChIKey is ZJZCAONBOJYBSE-FNORWQNLSA-N. The full InChI is InChI=1S/C26H26ClN7O3/c1-34(2)11-5-7-25(35)30-14-20-13-24(37-33-20)21-15-28-17-31-26(21)32-18-8-9-23(22(27)12-18)36-16-19-6-3-4-10-29-19/h3-10,12-13,15,17H,11,14,16H2,1-2H3,(H,30,35)(H,28,31,32)/b7-5+.

What are the key properties of (E)-N-[[5-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]methyl]-4-(dimethylamino)but-2-enamide?

(E)-N-[[5-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]methyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 519.99 g/mol, XLogP of 4.24, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[[5-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]methyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 53358357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).