4-(2-azaspiro[3.3]heptan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-[(6-methyl-6-azaspiro[2.5]octan-2-yl)methoxy]quinazolin-6-yl]but-2-enamide

C33H38ClFN6O2 — CID 123739301

About 4-(2-azaspiro[3.3]heptan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-[(6-methyl-6-azaspiro[2.5]octan-2-yl)methoxy]quinazolin-6-yl]but-2-enamide

4-(2-azaspiro[3.3]heptan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-[(6-methyl-6-azaspiro[2.5]octan-2-yl)methoxy]quinazolin-6-yl]but-2-enamide (PubChem CID 123739301) has the molecular formula C33H38ClFN6O2 and a molecular weight of 605.16 g/mol. Its IUPAC name is 4-(2-azaspiro[3.3]heptan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-[(6-methyl-6-azaspiro[2.5]octan-2-yl)methoxy]quinazolin-6-yl]but-2-enamide.

Molecular Properties

• Compound Name: 4-(2-azaspiro[3.3]heptan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-[(6-methyl-6-azaspiro[2.5]octan-2-yl)methoxy]quinazolin-6-yl]but-2-enamide
• PubChem CID: 123739301
• Molecular Formula: C33H38ClFN6O2
• Molecular Weight: 605.16 g/mol
• Exact Mass: 604.27
• IUPAC Name: 4-(2-azaspiro[3.3]heptan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-[(6-methyl-6-azaspiro[2.5]octan-2-yl)methoxy]quinazolin-6-yl]but-2-enamide
• SMILES: CN1CCC2(CC1)CC2COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)C=CCN1CC2(CCC2)C1
• InChI: InChI=1S/C33H38ClFN6O2/c1-40-12-9-33(10-13-40)17-22(33)18-43-29-16-27-24(31(37-21-36-27)38-23-5-6-26(35)25(34)14-23)15-28(29)39-30(42)4-2-11-41-19-32(20-41)7-3-8-32/h2,4-6,14-16,21-22H,3,7-13,17-20H2,1H3,(H,39,42)(H,36,37,38)
• InChIKey: ZYSUKBRGXIFECY-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 82.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.16
LogP ≤ 5	6.26
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 4-(2-azaspiro[3.3]heptan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-[(6-methyl-6-azaspiro[2.5]octan-2-yl)methoxy]quinazolin-6-yl]but-2-enamide?

The IUPAC name of 4-(2-azaspiro[3.3]heptan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-[(6-methyl-6-azaspiro[2.5]octan-2-yl)methoxy]quinazolin-6-yl]but-2-enamide (CID 123739301) is 4-(2-azaspiro[3.3]heptan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-[(6-methyl-6-azaspiro[2.5]octan-2-yl)methoxy]quinazolin-6-yl]but-2-enamide.

What is the SMILES notation for 4-(2-azaspiro[3.3]heptan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-[(6-methyl-6-azaspiro[2.5]octan-2-yl)methoxy]quinazolin-6-yl]but-2-enamide?

The canonical SMILES for 4-(2-azaspiro[3.3]heptan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-[(6-methyl-6-azaspiro[2.5]octan-2-yl)methoxy]quinazolin-6-yl]but-2-enamide is CN1CCC2(CC1)CC2COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)C=CCN1CC2(CCC2)C1.

What is the InChIKey of 4-(2-azaspiro[3.3]heptan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-[(6-methyl-6-azaspiro[2.5]octan-2-yl)methoxy]quinazolin-6-yl]but-2-enamide?

The InChIKey is ZYSUKBRGXIFECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClFN6O2/c1-40-12-9-33(10-13-40)17-22(33)18-43-29-16-27-24(31(37-21-36-27)38-23-5-6-26(35)25(34)14-23)15-28(29)39-30(42)4-2-11-41-19-32(20-41)7-3-8-32/h2,4-6,14-16,21-22H,3,7-13,17-20H2,1H3,(H,39,42)(H,36,37,38).

What are the key properties of 4-(2-azaspiro[3.3]heptan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-[(6-methyl-6-azaspiro[2.5]octan-2-yl)methoxy]quinazolin-6-yl]but-2-enamide?

4-(2-azaspiro[3.3]heptan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-[(6-methyl-6-azaspiro[2.5]octan-2-yl)methoxy]quinazolin-6-yl]but-2-enamide has a molecular weight of 605.16 g/mol, XLogP of 6.26, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-azaspiro[3.3]heptan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-[(6-methyl-6-azaspiro[2.5]octan-2-yl)methoxy]quinazolin-6-yl]but-2-enamide is sourced from PubChem (CID 123739301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).