(E)-4-bromo-N-[4-(3-chloro-4-fluoroanilino)-7-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)methoxy]quinazolin-6-yl]but-2-enamide

C28H30BrClFN5O2 — CID 86690373

About (E)-4-bromo-N-[4-(3-chloro-4-fluoroanilino)-7-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)methoxy]quinazolin-6-yl]but-2-enamide

(E)-4-bromo-N-[4-(3-chloro-4-fluoroanilino)-7-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)methoxy]quinazolin-6-yl]but-2-enamide (PubChem CID 86690373) has the molecular formula C28H30BrClFN5O2 and a molecular weight of 602.94 g/mol. Its IUPAC name is (E)-4-bromo-N-[4-(3-chloro-4-fluoroanilino)-7-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)methoxy]quinazolin-6-yl]but-2-enamide.

Molecular Properties

• Compound Name: (E)-4-bromo-N-[4-(3-chloro-4-fluoroanilino)-7-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)methoxy]quinazolin-6-yl]but-2-enamide
• PubChem CID: 86690373
• Molecular Formula: C28H30BrClFN5O2
• Molecular Weight: 602.94 g/mol
• Exact Mass: 601.13
• IUPAC Name: (E)-4-bromo-N-[4-(3-chloro-4-fluoroanilino)-7-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)methoxy]quinazolin-6-yl]but-2-enamide
• SMILES: CN1CCC2(CC1)CC(COc1cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc1NC(=O)/C=C/CBr)C2
• InChI: InChI=1S/C28H30BrClFN5O2/c1-36-9-6-28(7-10-36)14-18(15-28)16-38-25-13-23-20(12-24(25)35-26(37)3-2-8-29)27(33-17-32-23)34-19-4-5-22(31)21(30)11-19/h2-5,11-13,17-18H,6-10,14-16H2,1H3,(H,35,37)(H,32,33,34)/b3-2+
• InChIKey: UBPDLGYAXPRSKA-NSCUHMNNSA-N
• XLogP: 6.56
• TPSA: 79.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.94
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[4-(3-chloro-4-fluoroanilino)-7-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)methoxy]quinazolin-6-yl]but-2-enamide?

The IUPAC name of (E)-4-bromo-N-[4-(3-chloro-4-fluoroanilino)-7-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)methoxy]quinazolin-6-yl]but-2-enamide (CID 86690373) is (E)-4-bromo-N-[4-(3-chloro-4-fluoroanilino)-7-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)methoxy]quinazolin-6-yl]but-2-enamide.

What is the SMILES notation for (E)-4-bromo-N-[4-(3-chloro-4-fluoroanilino)-7-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)methoxy]quinazolin-6-yl]but-2-enamide?

The canonical SMILES for (E)-4-bromo-N-[4-(3-chloro-4-fluoroanilino)-7-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)methoxy]quinazolin-6-yl]but-2-enamide is CN1CCC2(CC1)CC(COc1cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc1NC(=O)/C=C/CBr)C2.

What is the InChIKey of (E)-4-bromo-N-[4-(3-chloro-4-fluoroanilino)-7-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)methoxy]quinazolin-6-yl]but-2-enamide?

The InChIKey is UBPDLGYAXPRSKA-NSCUHMNNSA-N. The full InChI is InChI=1S/C28H30BrClFN5O2/c1-36-9-6-28(7-10-36)14-18(15-28)16-38-25-13-23-20(12-24(25)35-26(37)3-2-8-29)27(33-17-32-23)34-19-4-5-22(31)21(30)11-19/h2-5,11-13,17-18H,6-10,14-16H2,1H3,(H,35,37)(H,32,33,34)/b3-2+.

What are the key properties of (E)-4-bromo-N-[4-(3-chloro-4-fluoroanilino)-7-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)methoxy]quinazolin-6-yl]but-2-enamide?

(E)-4-bromo-N-[4-(3-chloro-4-fluoroanilino)-7-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)methoxy]quinazolin-6-yl]but-2-enamide has a molecular weight of 602.94 g/mol, XLogP of 6.56, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-bromo-N-[4-(3-chloro-4-fluoroanilino)-7-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)methoxy]quinazolin-6-yl]but-2-enamide is sourced from PubChem (CID 86690373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).