(Z)-3-[7-[4-[[6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)amino]quinazolin-4-yl]amino]-2,6-dimethylphenoxy]-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl]-N-[7-ethoxy-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-2-fluoroprop-2-enamide

C51H44FN17O5 — CID 138502826

About (Z)-3-[7-[4-[[6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)amino]quinazolin-4-yl]amino]-2,6-dimethylphenoxy]-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl]-N-[7-ethoxy-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-2-fluoroprop-2-enamide

(Z)-3-[7-[4-[[6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)amino]quinazolin-4-yl]amino]-2,6-dimethylphenoxy]-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl]-N-[7-ethoxy-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-2-fluoroprop-2-enamide (PubChem CID 138502826) has the molecular formula C51H44FN17O5 and a molecular weight of 994.02 g/mol. Its IUPAC name is (Z)-3-[7-[4-[[6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)amino]quinazolin-4-yl]amino]-2,6-dimethylphenoxy]-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl]-N-[7-ethoxy-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-2-fluoroprop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[7-[4-[[6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)amino]quinazolin-4-yl]amino]-2,6-dimethylphenoxy]-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl]-N-[7-ethoxy-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-2-fluoroprop-2-enamide
• PubChem CID: 138502826
• Molecular Formula: C51H44FN17O5
• Molecular Weight: 994.02 g/mol
• Exact Mass: 993.37
• IUPAC Name: (Z)-3-[7-[4-[[6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)amino]quinazolin-4-yl]amino]-2,6-dimethylphenoxy]-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl]-N-[7-ethoxy-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-2-fluoroprop-2-enamide
• SMILES: CCOc1cc2ncnc(Nc3ccc(Oc4cc5nncn5cn4)c(C)c3)c2cc1NC(=O)/C(F)=C/c1nnc2cc(Oc3c(C)cc(Nc4ncnc5ccc(NC6=NC(C)(C)CO6)cc45)cc3C)ncn12
• InChI: InChI=1S/C51H44FN17O5/c1-7-71-40-18-37-34(48(56-23-54-37)60-30-9-11-39(27(2)12-30)73-44-19-41-65-59-26-68(41)24-57-44)16-38(40)63-49(70)35(52)17-42-66-67-43-20-45(58-25-69(42)43)74-46-28(3)13-32(14-29(46)4)61-47-33-15-31(8-10-36(33)53-22-55-47)62-50-64-51(5,6)21-72-50/h8-20,22-26H,7,21H2,1-6H3,(H,62,64)(H,63,70)(H,53,55,61)(H,54,56,60)/b35-17-
• InChIKey: BZEYPURFWHWKQB-QMRORBIVSA-N
• XLogP: 9.37
• TPSA: 252.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	994.02
LogP ≤ 5	9.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[7-[4-[[6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)amino]quinazolin-4-yl]amino]-2,6-dimethylphenoxy]-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl]-N-[7-ethoxy-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-2-fluoroprop-2-enamide?

The IUPAC name of (Z)-3-[7-[4-[[6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)amino]quinazolin-4-yl]amino]-2,6-dimethylphenoxy]-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl]-N-[7-ethoxy-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-2-fluoroprop-2-enamide (CID 138502826) is (Z)-3-[7-[4-[[6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)amino]quinazolin-4-yl]amino]-2,6-dimethylphenoxy]-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl]-N-[7-ethoxy-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-2-fluoroprop-2-enamide.

What is the SMILES notation for (Z)-3-[7-[4-[[6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)amino]quinazolin-4-yl]amino]-2,6-dimethylphenoxy]-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl]-N-[7-ethoxy-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-2-fluoroprop-2-enamide?

The canonical SMILES for (Z)-3-[7-[4-[[6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)amino]quinazolin-4-yl]amino]-2,6-dimethylphenoxy]-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl]-N-[7-ethoxy-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-2-fluoroprop-2-enamide is CCOc1cc2ncnc(Nc3ccc(Oc4cc5nncn5cn4)c(C)c3)c2cc1NC(=O)/C(F)=C/c1nnc2cc(Oc3c(C)cc(Nc4ncnc5ccc(NC6=NC(C)(C)CO6)cc45)cc3C)ncn12.

What is the InChIKey of (Z)-3-[7-[4-[[6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)amino]quinazolin-4-yl]amino]-2,6-dimethylphenoxy]-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl]-N-[7-ethoxy-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-2-fluoroprop-2-enamide?

The InChIKey is BZEYPURFWHWKQB-QMRORBIVSA-N. The full InChI is InChI=1S/C51H44FN17O5/c1-7-71-40-18-37-34(48(56-23-54-37)60-30-9-11-39(27(2)12-30)73-44-19-41-65-59-26-68(41)24-57-44)16-38(40)63-49(70)35(52)17-42-66-67-43-20-45(58-25-69(42)43)74-46-28(3)13-32(14-29(46)4)61-47-33-15-31(8-10-36(33)53-22-55-47)62-50-64-51(5,6)21-72-50/h8-20,22-26H,7,21H2,1-6H3,(H,62,64)(H,63,70)(H,53,55,61)(H,54,56,60)/b35-17-.

What are the key properties of (Z)-3-[7-[4-[[6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)amino]quinazolin-4-yl]amino]-2,6-dimethylphenoxy]-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl]-N-[7-ethoxy-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-2-fluoroprop-2-enamide?

(Z)-3-[7-[4-[[6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)amino]quinazolin-4-yl]amino]-2,6-dimethylphenoxy]-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl]-N-[7-ethoxy-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-2-fluoroprop-2-enamide has a molecular weight of 994.02 g/mol, XLogP of 9.37, 14 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[7-[4-[[6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)amino]quinazolin-4-yl]amino]-2,6-dimethylphenoxy]-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl]-N-[7-ethoxy-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-2-fluoroprop-2-enamide is sourced from PubChem (CID 138502826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).