7-bromo-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-iodo-N,N-dimethylquinazolin-4-amine

C18H20BrF2IN4O — CID 169126214

About 7-bromo-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-iodo-N,N-dimethylquinazolin-4-amine

7-bromo-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-iodo-N,N-dimethylquinazolin-4-amine (PubChem CID 169126214) has the molecular formula C18H20BrF2IN4O and a molecular weight of 553.19 g/mol. Its IUPAC name is 7-bromo-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-iodo-N,N-dimethylquinazolin-4-amine.

Molecular Properties

• Compound Name: 7-bromo-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-iodo-N,N-dimethylquinazolin-4-amine
• PubChem CID: 169126214
• Molecular Formula: C18H20BrF2IN4O
• Molecular Weight: 553.19 g/mol
• Exact Mass: 551.98
• IUPAC Name: 7-bromo-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-iodo-N,N-dimethylquinazolin-4-amine
• SMILES: CN(C)c1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc2c(F)c(Br)c(I)cc12
• InChI: InChI=1S/C18H20BrF2IN4O/c1-25(2)16-11-6-12(22)13(19)14(21)15(11)23-17(24-16)27-9-18-4-3-5-26(18)8-10(20)7-18/h6,10H,3-5,7-9H2,1-2H3/t10-,18+/m1/s1
• InChIKey: MPOBDNVWIGZUOS-MGNBDDOMSA-N
• XLogP: 4.16
• TPSA: 41.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.19
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-bromo-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-iodo-N,N-dimethylquinazolin-4-amine?

The IUPAC name of 7-bromo-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-iodo-N,N-dimethylquinazolin-4-amine (CID 169126214) is 7-bromo-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-iodo-N,N-dimethylquinazolin-4-amine.

What is the SMILES notation for 7-bromo-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-iodo-N,N-dimethylquinazolin-4-amine?

The canonical SMILES for 7-bromo-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-iodo-N,N-dimethylquinazolin-4-amine is CN(C)c1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc2c(F)c(Br)c(I)cc12.

What is the InChIKey of 7-bromo-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-iodo-N,N-dimethylquinazolin-4-amine?

The InChIKey is MPOBDNVWIGZUOS-MGNBDDOMSA-N. The full InChI is InChI=1S/C18H20BrF2IN4O/c1-25(2)16-11-6-12(22)13(19)14(21)15(11)23-17(24-16)27-9-18-4-3-5-26(18)8-10(20)7-18/h6,10H,3-5,7-9H2,1-2H3/t10-,18+/m1/s1.

What are the key properties of 7-bromo-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-iodo-N,N-dimethylquinazolin-4-amine?

7-bromo-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-iodo-N,N-dimethylquinazolin-4-amine has a molecular weight of 553.19 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-iodo-N,N-dimethylquinazolin-4-amine is sourced from PubChem (CID 169126214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).