1-[3-[[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]amino]propyl]-1,3-diazinan-2-one

C28H34ClFN6O3 — CID 20819651

About 1-[3-[[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]amino]propyl]-1,3-diazinan-2-one

1-[3-[[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]amino]propyl]-1,3-diazinan-2-one (PubChem CID 20819651) has the molecular formula C28H34ClFN6O3 and a molecular weight of 557.07 g/mol. Its IUPAC name is 1-[3-[[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]amino]propyl]-1,3-diazinan-2-one.

Molecular Properties

• Compound Name: 1-[3-[[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]amino]propyl]-1,3-diazinan-2-one
• PubChem CID: 20819651
• Molecular Formula: C28H34ClFN6O3
• Molecular Weight: 557.07 g/mol
• Exact Mass: 556.24
• IUPAC Name: 1-[3-[[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]amino]propyl]-1,3-diazinan-2-one
• SMILES: COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC1CCC(NCCCN2CCCNC2=O)CC1
• InChI: InChI=1S/C28H34ClFN6O3/c1-38-25-16-24-21(27(34-17-33-24)35-19-6-9-23(30)22(29)14-19)15-26(25)39-20-7-4-18(5-8-20)31-10-2-12-36-13-3-11-32-28(36)37/h6,9,14-18,20,31H,2-5,7-8,10-13H2,1H3,(H,32,37)(H,33,34,35)
• InChIKey: ONFMTVQVMMURSP-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 100.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.07
LogP ≤ 5	5.26
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 1-[3-[[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]amino]propyl]-1,3-diazinan-2-one?

The IUPAC name of 1-[3-[[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]amino]propyl]-1,3-diazinan-2-one (CID 20819651) is 1-[3-[[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]amino]propyl]-1,3-diazinan-2-one.

What is the SMILES notation for 1-[3-[[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]amino]propyl]-1,3-diazinan-2-one?

The canonical SMILES for 1-[3-[[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]amino]propyl]-1,3-diazinan-2-one is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC1CCC(NCCCN2CCCNC2=O)CC1.

What is the InChIKey of 1-[3-[[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]amino]propyl]-1,3-diazinan-2-one?

The InChIKey is ONFMTVQVMMURSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClFN6O3/c1-38-25-16-24-21(27(34-17-33-24)35-19-6-9-23(30)22(29)14-19)15-26(25)39-20-7-4-18(5-8-20)31-10-2-12-36-13-3-11-32-28(36)37/h6,9,14-18,20,31H,2-5,7-8,10-13H2,1H3,(H,32,37)(H,33,34,35).

What are the key properties of 1-[3-[[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]amino]propyl]-1,3-diazinan-2-one?

1-[3-[[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]amino]propyl]-1,3-diazinan-2-one has a molecular weight of 557.07 g/mol, XLogP of 5.26, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]amino]propyl]-1,3-diazinan-2-one is sourced from PubChem (CID 20819651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).