4-[4-(3,8-diazabicyclo[3.2.1]oct-6-en-3-yl)-6,8-difluoro-2-[(2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine

C35H33F3N6O2 — CID 176874379

About 4-[4-(3,8-diazabicyclo[3.2.1]oct-6-en-3-yl)-6,8-difluoro-2-[(2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine

4-[4-(3,8-diazabicyclo[3.2.1]oct-6-en-3-yl)-6,8-difluoro-2-[(2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine (PubChem CID 176874379) has the molecular formula C35H33F3N6O2 and a molecular weight of 626.68 g/mol. Its IUPAC name is 4-[4-(3,8-diazabicyclo[3.2.1]oct-6-en-3-yl)-6,8-difluoro-2-[(2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine.

Molecular Properties

• Compound Name: 4-[4-(3,8-diazabicyclo[3.2.1]oct-6-en-3-yl)-6,8-difluoro-2-[(2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine
• PubChem CID: 176874379
• Molecular Formula: C35H33F3N6O2
• Molecular Weight: 626.68 g/mol
• Exact Mass: 626.26
• IUPAC Name: 4-[4-(3,8-diazabicyclo[3.2.1]oct-6-en-3-yl)-6,8-difluoro-2-[(2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine
• SMILES: C#Cc1c(F)ccc2cc(N)cc(-c3c(F)cc4c(N5CC6C=CC(C5)N6)nc(OCC56CCCN5CC(OC)C6)nc4c3F)c12
• InChI: InChI=1S/C35H33F3N6O2/c1-3-24-27(36)8-5-19-11-20(39)12-25(29(19)24)30-28(37)13-26-32(31(30)38)41-34(42-33(26)43-15-21-6-7-22(16-43)40-21)46-18-35-9-4-10-44(35)17-23(14-35)45-2/h1,5-8,11-13,21-23,40H,4,9-10,14-18,39H2,2H3
• InChIKey: STYKYZQBPYBTHD-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 88.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.68
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]oct-6-en-3-yl)-6,8-difluoro-2-[(2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine?

The IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]oct-6-en-3-yl)-6,8-difluoro-2-[(2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine (CID 176874379) is 4-[4-(3,8-diazabicyclo[3.2.1]oct-6-en-3-yl)-6,8-difluoro-2-[(2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine.

What is the SMILES notation for 4-[4-(3,8-diazabicyclo[3.2.1]oct-6-en-3-yl)-6,8-difluoro-2-[(2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine?

The canonical SMILES for 4-[4-(3,8-diazabicyclo[3.2.1]oct-6-en-3-yl)-6,8-difluoro-2-[(2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine is C#Cc1c(F)ccc2cc(N)cc(-c3c(F)cc4c(N5CC6C=CC(C5)N6)nc(OCC56CCCN5CC(OC)C6)nc4c3F)c12.

What is the InChIKey of 4-[4-(3,8-diazabicyclo[3.2.1]oct-6-en-3-yl)-6,8-difluoro-2-[(2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine?

The InChIKey is STYKYZQBPYBTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F3N6O2/c1-3-24-27(36)8-5-19-11-20(39)12-25(29(19)24)30-28(37)13-26-32(31(30)38)41-34(42-33(26)43-15-21-6-7-22(16-43)40-21)46-18-35-9-4-10-44(35)17-23(14-35)45-2/h1,5-8,11-13,21-23,40H,4,9-10,14-18,39H2,2H3.

What are the key properties of 4-[4-(3,8-diazabicyclo[3.2.1]oct-6-en-3-yl)-6,8-difluoro-2-[(2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine?

4-[4-(3,8-diazabicyclo[3.2.1]oct-6-en-3-yl)-6,8-difluoro-2-[(2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine has a molecular weight of 626.68 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3,8-diazabicyclo[3.2.1]oct-6-en-3-yl)-6,8-difluoro-2-[(2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine is sourced from PubChem (CID 176874379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).