(E)-4-bromo-N-[7-methoxy-4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]but-2-enamide

C27H24BrN7O4 — CID 169230655

About (E)-4-bromo-N-[7-methoxy-4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]but-2-enamide

(E)-4-bromo-N-[7-methoxy-4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]but-2-enamide (PubChem CID 169230655) has the molecular formula C27H24BrN7O4 and a molecular weight of 590.44 g/mol. Its IUPAC name is (E)-4-bromo-N-[7-methoxy-4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]but-2-enamide.

Molecular Properties

• Compound Name: (E)-4-bromo-N-[7-methoxy-4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]but-2-enamide
• PubChem CID: 169230655
• Molecular Formula: C27H24BrN7O4
• Molecular Weight: 590.44 g/mol
• Exact Mass: 589.11
• IUPAC Name: (E)-4-bromo-N-[7-methoxy-4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]but-2-enamide
• SMILES: COc1cc2ncnc(Nc3cc(C)c(Oc4ccn5ncnc5c4)cc3OC)c2cc1NC(=O)/C=C/CBr
• InChI: InChI=1S/C27H24BrN7O4/c1-16-9-20(24(38-3)13-22(16)39-17-6-8-35-25(10-17)30-15-32-35)34-27-18-11-21(33-26(36)5-4-7-28)23(37-2)12-19(18)29-14-31-27/h4-6,8-15H,7H2,1-3H3,(H,33,36)(H,29,31,34)/b5-4+
• InChIKey: IUUAZDPEGYDTGZ-SNAWJCMRSA-N
• XLogP: 5.42
• TPSA: 124.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.44
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-4-bromo-N-[7-methoxy-4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]but-2-enamide?

The IUPAC name of (E)-4-bromo-N-[7-methoxy-4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]but-2-enamide (CID 169230655) is (E)-4-bromo-N-[7-methoxy-4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]but-2-enamide.

What is the SMILES notation for (E)-4-bromo-N-[7-methoxy-4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]but-2-enamide?

The canonical SMILES for (E)-4-bromo-N-[7-methoxy-4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]but-2-enamide is COc1cc2ncnc(Nc3cc(C)c(Oc4ccn5ncnc5c4)cc3OC)c2cc1NC(=O)/C=C/CBr.

What is the InChIKey of (E)-4-bromo-N-[7-methoxy-4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]but-2-enamide?

The InChIKey is IUUAZDPEGYDTGZ-SNAWJCMRSA-N. The full InChI is InChI=1S/C27H24BrN7O4/c1-16-9-20(24(38-3)13-22(16)39-17-6-8-35-25(10-17)30-15-32-35)34-27-18-11-21(33-26(36)5-4-7-28)23(37-2)12-19(18)29-14-31-27/h4-6,8-15H,7H2,1-3H3,(H,33,36)(H,29,31,34)/b5-4+.

What are the key properties of (E)-4-bromo-N-[7-methoxy-4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]but-2-enamide?

(E)-4-bromo-N-[7-methoxy-4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]but-2-enamide has a molecular weight of 590.44 g/mol, XLogP of 5.42, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-bromo-N-[7-methoxy-4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]but-2-enamide is sourced from PubChem (CID 169230655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).