8-[3-[4-(5-chloro-2-fluoroanilino)-7-(methylamino)quinazolin-6-yl]oxypropyl]-1,8-diazaspiro[4.5]decan-2-one

C26H30ClFN6O2 — CID 123310186

About 8-[3-[4-(5-chloro-2-fluoroanilino)-7-(methylamino)quinazolin-6-yl]oxypropyl]-1,8-diazaspiro[4.5]decan-2-one

8-[3-[4-(5-chloro-2-fluoroanilino)-7-(methylamino)quinazolin-6-yl]oxypropyl]-1,8-diazaspiro[4.5]decan-2-one (PubChem CID 123310186) has the molecular formula C26H30ClFN6O2 and a molecular weight of 513.02 g/mol. Its IUPAC name is 8-[3-[4-(5-chloro-2-fluoroanilino)-7-(methylamino)quinazolin-6-yl]oxypropyl]-1,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

• Compound Name: 8-[3-[4-(5-chloro-2-fluoroanilino)-7-(methylamino)quinazolin-6-yl]oxypropyl]-1,8-diazaspiro[4.5]decan-2-one
• PubChem CID: 123310186
• Molecular Formula: C26H30ClFN6O2
• Molecular Weight: 513.02 g/mol
• Exact Mass: 512.21
• IUPAC Name: 8-[3-[4-(5-chloro-2-fluoroanilino)-7-(methylamino)quinazolin-6-yl]oxypropyl]-1,8-diazaspiro[4.5]decan-2-one
• SMILES: CNc1cc2ncnc(Nc3cc(Cl)ccc3F)c2cc1OCCCN1CCC2(CCC(=O)N2)CC1
• InChI: InChI=1S/C26H30ClFN6O2/c1-29-22-15-20-18(25(31-16-30-20)32-21-13-17(27)3-4-19(21)28)14-23(22)36-12-2-9-34-10-7-26(8-11-34)6-5-24(35)33-26/h3-4,13-16,29H,2,5-12H2,1H3,(H,33,35)(H,30,31,32)
• InChIKey: PPMNFAIQTHKMAG-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 91.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.02
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[3-[4-(5-chloro-2-fluoroanilino)-7-(methylamino)quinazolin-6-yl]oxypropyl]-1,8-diazaspiro[4.5]decan-2-one?

The IUPAC name of 8-[3-[4-(5-chloro-2-fluoroanilino)-7-(methylamino)quinazolin-6-yl]oxypropyl]-1,8-diazaspiro[4.5]decan-2-one (CID 123310186) is 8-[3-[4-(5-chloro-2-fluoroanilino)-7-(methylamino)quinazolin-6-yl]oxypropyl]-1,8-diazaspiro[4.5]decan-2-one.

What is the SMILES notation for 8-[3-[4-(5-chloro-2-fluoroanilino)-7-(methylamino)quinazolin-6-yl]oxypropyl]-1,8-diazaspiro[4.5]decan-2-one?

The canonical SMILES for 8-[3-[4-(5-chloro-2-fluoroanilino)-7-(methylamino)quinazolin-6-yl]oxypropyl]-1,8-diazaspiro[4.5]decan-2-one is CNc1cc2ncnc(Nc3cc(Cl)ccc3F)c2cc1OCCCN1CCC2(CCC(=O)N2)CC1.

What is the InChIKey of 8-[3-[4-(5-chloro-2-fluoroanilino)-7-(methylamino)quinazolin-6-yl]oxypropyl]-1,8-diazaspiro[4.5]decan-2-one?

The InChIKey is PPMNFAIQTHKMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClFN6O2/c1-29-22-15-20-18(25(31-16-30-20)32-21-13-17(27)3-4-19(21)28)14-23(22)36-12-2-9-34-10-7-26(8-11-34)6-5-24(35)33-26/h3-4,13-16,29H,2,5-12H2,1H3,(H,33,35)(H,30,31,32).

What are the key properties of 8-[3-[4-(5-chloro-2-fluoroanilino)-7-(methylamino)quinazolin-6-yl]oxypropyl]-1,8-diazaspiro[4.5]decan-2-one?

8-[3-[4-(5-chloro-2-fluoroanilino)-7-(methylamino)quinazolin-6-yl]oxypropyl]-1,8-diazaspiro[4.5]decan-2-one has a molecular weight of 513.02 g/mol, XLogP of 4.72, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-[4-(5-chloro-2-fluoroanilino)-7-(methylamino)quinazolin-6-yl]oxypropyl]-1,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 123310186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).