5-ethynyl-6-fluoro-4-[8-fluoro-4-[(4-hydroxy-4-methylpentyl)-methylamino]-2-methoxyquinazolin-7-yl]naphthalen-2-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C35H39F3N4O3 — CID 170957112

About 5-ethynyl-6-fluoro-4-[8-fluoro-4-[(4-hydroxy-4-methylpentyl)-methylamino]-2-methoxyquinazolin-7-yl]naphthalen-2-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

5-ethynyl-6-fluoro-4-[8-fluoro-4-[(4-hydroxy-4-methylpentyl)-methylamino]-2-methoxyquinazolin-7-yl]naphthalen-2-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 170957112) has the molecular formula C35H39F3N4O3 and a molecular weight of 620.72 g/mol. Its IUPAC name is 5-ethynyl-6-fluoro-4-[8-fluoro-4-[(4-hydroxy-4-methylpentyl)-methylamino]-2-methoxyquinazolin-7-yl]naphthalen-2-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

• Compound Name: 5-ethynyl-6-fluoro-4-[8-fluoro-4-[(4-hydroxy-4-methylpentyl)-methylamino]-2-methoxyquinazolin-7-yl]naphthalen-2-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• PubChem CID: 170957112
• Molecular Formula: C35H39F3N4O3
• Molecular Weight: 620.72 g/mol
• Exact Mass: 620.30
• IUPAC Name: 5-ethynyl-6-fluoro-4-[8-fluoro-4-[(4-hydroxy-4-methylpentyl)-methylamino]-2-methoxyquinazolin-7-yl]naphthalen-2-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ccc4c(N(C)CCCC(C)(C)O)nc(OC)nc4c3F)c12.FC1CC2CCCN2C1
• InChI: InChI=1S/C28H27F2N3O3.C7H12FN/c1-6-18-22(29)11-8-16-14-17(34)15-21(23(16)18)19-9-10-20-25(24(19)30)31-27(36-5)32-26(20)33(4)13-7-12-28(2,3)35;8-6-4-7-2-1-3-9(7)5-6/h1,8-11,14-15,34-35H,7,12-13H2,2-5H3;6-7H,1-5H2
• InChIKey: VIAANRVEFBFPIW-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 81.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.72
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-6-fluoro-4-[8-fluoro-4-[(4-hydroxy-4-methylpentyl)-methylamino]-2-methoxyquinazolin-7-yl]naphthalen-2-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The IUPAC name of 5-ethynyl-6-fluoro-4-[8-fluoro-4-[(4-hydroxy-4-methylpentyl)-methylamino]-2-methoxyquinazolin-7-yl]naphthalen-2-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 170957112) is 5-ethynyl-6-fluoro-4-[8-fluoro-4-[(4-hydroxy-4-methylpentyl)-methylamino]-2-methoxyquinazolin-7-yl]naphthalen-2-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

What is the SMILES notation for 5-ethynyl-6-fluoro-4-[8-fluoro-4-[(4-hydroxy-4-methylpentyl)-methylamino]-2-methoxyquinazolin-7-yl]naphthalen-2-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The canonical SMILES for 5-ethynyl-6-fluoro-4-[8-fluoro-4-[(4-hydroxy-4-methylpentyl)-methylamino]-2-methoxyquinazolin-7-yl]naphthalen-2-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is C#Cc1c(F)ccc2cc(O)cc(-c3ccc4c(N(C)CCCC(C)(C)O)nc(OC)nc4c3F)c12.FC1CC2CCCN2C1.

What is the InChIKey of 5-ethynyl-6-fluoro-4-[8-fluoro-4-[(4-hydroxy-4-methylpentyl)-methylamino]-2-methoxyquinazolin-7-yl]naphthalen-2-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The InChIKey is VIAANRVEFBFPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N3O3.C7H12FN/c1-6-18-22(29)11-8-16-14-17(34)15-21(23(16)18)19-9-10-20-25(24(19)30)31-27(36-5)32-26(20)33(4)13-7-12-28(2,3)35;8-6-4-7-2-1-3-9(7)5-6/h1,8-11,14-15,34-35H,7,12-13H2,2-5H3;6-7H,1-5H2.

What are the key properties of 5-ethynyl-6-fluoro-4-[8-fluoro-4-[(4-hydroxy-4-methylpentyl)-methylamino]-2-methoxyquinazolin-7-yl]naphthalen-2-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

5-ethynyl-6-fluoro-4-[8-fluoro-4-[(4-hydroxy-4-methylpentyl)-methylamino]-2-methoxyquinazolin-7-yl]naphthalen-2-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 620.72 g/mol, XLogP of 6.60, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethynyl-6-fluoro-4-[8-fluoro-4-[(4-hydroxy-4-methylpentyl)-methylamino]-2-methoxyquinazolin-7-yl]naphthalen-2-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 170957112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).