5-[(1R)-1-[3-[difluoro(oxolan-2-yl)methyl]-2-fluorophenyl]ethyl]-7-methoxy-6-(2-methoxyethoxy)-2-methylquinazolin-4-amine

C26H30F3N3O4 — CID 175442882

About 5-[(1R)-1-[3-[difluoro(oxolan-2-yl)methyl]-2-fluorophenyl]ethyl]-7-methoxy-6-(2-methoxyethoxy)-2-methylquinazolin-4-amine

5-[(1R)-1-[3-[difluoro(oxolan-2-yl)methyl]-2-fluorophenyl]ethyl]-7-methoxy-6-(2-methoxyethoxy)-2-methylquinazolin-4-amine (PubChem CID 175442882) has the molecular formula C26H30F3N3O4 and a molecular weight of 505.54 g/mol. Its IUPAC name is 5-[(1R)-1-[3-[difluoro(oxolan-2-yl)methyl]-2-fluorophenyl]ethyl]-7-methoxy-6-(2-methoxyethoxy)-2-methylquinazolin-4-amine.

Molecular Properties

• Compound Name: 5-[(1R)-1-[3-[difluoro(oxolan-2-yl)methyl]-2-fluorophenyl]ethyl]-7-methoxy-6-(2-methoxyethoxy)-2-methylquinazolin-4-amine
• PubChem CID: 175442882
• Molecular Formula: C26H30F3N3O4
• Molecular Weight: 505.54 g/mol
• Exact Mass: 505.22
• IUPAC Name: 5-[(1R)-1-[3-[difluoro(oxolan-2-yl)methyl]-2-fluorophenyl]ethyl]-7-methoxy-6-(2-methoxyethoxy)-2-methylquinazolin-4-amine
• SMILES: COCCOc1c(OC)cc2nc(C)nc(N)c2c1[C@@H](C)c1cccc(C(F)(F)C2CCCO2)c1F
• InChI: InChI=1S/C26H30F3N3O4/c1-14(16-7-5-8-17(23(16)27)26(28,29)20-9-6-10-35-20)21-22-18(31-15(2)32-25(22)30)13-19(34-4)24(21)36-12-11-33-3/h5,7-8,13-14,20H,6,9-12H2,1-4H3,(H2,30,31,32)/t14-,20?/m0/s1
• InChIKey: BIAVILPROZWTMW-PVCZSOGJSA-N
• XLogP: 5.12
• TPSA: 88.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.54
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
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 5-[(1R)-1-[3-[difluoro(oxolan-2-yl)methyl]-2-fluorophenyl]ethyl]-7-methoxy-6-(2-methoxyethoxy)-2-methylquinazolin-4-amine?

The IUPAC name of 5-[(1R)-1-[3-[difluoro(oxolan-2-yl)methyl]-2-fluorophenyl]ethyl]-7-methoxy-6-(2-methoxyethoxy)-2-methylquinazolin-4-amine (CID 175442882) is 5-[(1R)-1-[3-[difluoro(oxolan-2-yl)methyl]-2-fluorophenyl]ethyl]-7-methoxy-6-(2-methoxyethoxy)-2-methylquinazolin-4-amine.

What is the SMILES notation for 5-[(1R)-1-[3-[difluoro(oxolan-2-yl)methyl]-2-fluorophenyl]ethyl]-7-methoxy-6-(2-methoxyethoxy)-2-methylquinazolin-4-amine?

The canonical SMILES for 5-[(1R)-1-[3-[difluoro(oxolan-2-yl)methyl]-2-fluorophenyl]ethyl]-7-methoxy-6-(2-methoxyethoxy)-2-methylquinazolin-4-amine is COCCOc1c(OC)cc2nc(C)nc(N)c2c1[C@@H](C)c1cccc(C(F)(F)C2CCCO2)c1F.

What is the InChIKey of 5-[(1R)-1-[3-[difluoro(oxolan-2-yl)methyl]-2-fluorophenyl]ethyl]-7-methoxy-6-(2-methoxyethoxy)-2-methylquinazolin-4-amine?

The InChIKey is BIAVILPROZWTMW-PVCZSOGJSA-N. The full InChI is InChI=1S/C26H30F3N3O4/c1-14(16-7-5-8-17(23(16)27)26(28,29)20-9-6-10-35-20)21-22-18(31-15(2)32-25(22)30)13-19(34-4)24(21)36-12-11-33-3/h5,7-8,13-14,20H,6,9-12H2,1-4H3,(H2,30,31,32)/t14-,20?/m0/s1.

What are the key properties of 5-[(1R)-1-[3-[difluoro(oxolan-2-yl)methyl]-2-fluorophenyl]ethyl]-7-methoxy-6-(2-methoxyethoxy)-2-methylquinazolin-4-amine?

5-[(1R)-1-[3-[difluoro(oxolan-2-yl)methyl]-2-fluorophenyl]ethyl]-7-methoxy-6-(2-methoxyethoxy)-2-methylquinazolin-4-amine has a molecular weight of 505.54 g/mol, XLogP of 5.12, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1R)-1-[3-[difluoro(oxolan-2-yl)methyl]-2-fluorophenyl]ethyl]-7-methoxy-6-(2-methoxyethoxy)-2-methylquinazolin-4-amine is sourced from PubChem (CID 175442882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).