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

C34H29F5N6O — CID 176874387

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

4-[6,8-difluoro-4-(6-fluoro-3,8-diazabicyclo[3.2.1]oct-6-en-3-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine (PubChem CID 176874387) has the molecular formula C34H29F5N6O and a molecular weight of 632.64 g/mol. Its IUPAC name is 4-[6,8-difluoro-4-(6-fluoro-3,8-diazabicyclo[3.2.1]oct-6-en-3-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine.

Molecular Properties

• Compound Name: 4-[6,8-difluoro-4-(6-fluoro-3,8-diazabicyclo[3.2.1]oct-6-en-3-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine
• PubChem CID: 176874387
• Molecular Formula: C34H29F5N6O
• Molecular Weight: 632.64 g/mol
• Exact Mass: 632.23
• IUPAC Name: 4-[6,8-difluoro-4-(6-fluoro-3,8-diazabicyclo[3.2.1]oct-6-en-3-yl)-2-[(2-fluoro-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=C(F)C(C5)N6)nc(OCC56CCCN5CC(F)C6)nc4c3F)c12
• InChI: InChI=1S/C34H29F5N6O/c1-2-21-24(36)5-4-17-8-19(40)9-22(28(17)21)29-26(38)11-23-31(30(29)39)42-33(46-16-34-6-3-7-45(34)13-18(35)12-34)43-32(23)44-14-20-10-25(37)27(15-44)41-20/h1,4-5,8-11,18,20,27,41H,3,6-7,12-16,40H2
• InChIKey: MFGMOMHHYISYTL-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 79.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.64
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[6,8-difluoro-4-(6-fluoro-3,8-diazabicyclo[3.2.1]oct-6-en-3-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine (CID 176874387) is 4-[6,8-difluoro-4-(6-fluoro-3,8-diazabicyclo[3.2.1]oct-6-en-3-yl)-2-[(2-fluoro-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-[6,8-difluoro-4-(6-fluoro-3,8-diazabicyclo[3.2.1]oct-6-en-3-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine?

The canonical SMILES for 4-[6,8-difluoro-4-(6-fluoro-3,8-diazabicyclo[3.2.1]oct-6-en-3-yl)-2-[(2-fluoro-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=C(F)C(C5)N6)nc(OCC56CCCN5CC(F)C6)nc4c3F)c12.

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

The InChIKey is MFGMOMHHYISYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29F5N6O/c1-2-21-24(36)5-4-17-8-19(40)9-22(28(17)21)29-26(38)11-23-31(30(29)39)42-33(46-16-34-6-3-7-45(34)13-18(35)12-34)43-32(23)44-14-20-10-25(37)27(15-44)41-20/h1,4-5,8-11,18,20,27,41H,3,6-7,12-16,40H2.

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

4-[6,8-difluoro-4-(6-fluoro-3,8-diazabicyclo[3.2.1]oct-6-en-3-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine has a molecular weight of 632.64 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6,8-difluoro-4-(6-fluoro-3,8-diazabicyclo[3.2.1]oct-6-en-3-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine is sourced from PubChem (CID 176874387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).