7-bromo-6-chloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-amine

C21H28BrClFN5O — CID 171102331

About 7-bromo-6-chloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-amine

7-bromo-6-chloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-amine (PubChem CID 171102331) has the molecular formula C21H28BrClFN5O and a molecular weight of 500.84 g/mol. Its IUPAC name is 7-bromo-6-chloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-amine.

Molecular Properties

• Compound Name: 7-bromo-6-chloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-amine
• PubChem CID: 171102331
• Molecular Formula: C21H28BrClFN5O
• Molecular Weight: 500.84 g/mol
• Exact Mass: 499.11
• IUPAC Name: 7-bromo-6-chloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-amine
• SMILES: CN1CCC[C@H]1COc1nc(NCC2(N(C)C)CCC2)c2cc(Cl)c(Br)c(F)c2n1
• InChI: InChI=1S/C21H28BrClFN5O/c1-28(2)21(7-5-8-21)12-25-19-14-10-15(23)16(22)17(24)18(14)26-20(27-19)30-11-13-6-4-9-29(13)3/h10,13H,4-9,11-12H2,1-3H3,(H,25,26,27)/t13-/m0/s1
• InChIKey: UGIIJPKLDSTLKK-ZDUSSCGKSA-N
• XLogP: 4.55
• TPSA: 53.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.84
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-bromo-6-chloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-amine?

The IUPAC name of 7-bromo-6-chloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-amine (CID 171102331) is 7-bromo-6-chloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-amine.

What is the SMILES notation for 7-bromo-6-chloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-amine?

The canonical SMILES for 7-bromo-6-chloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-amine is CN1CCC[C@H]1COc1nc(NCC2(N(C)C)CCC2)c2cc(Cl)c(Br)c(F)c2n1.

What is the InChIKey of 7-bromo-6-chloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-amine?

The InChIKey is UGIIJPKLDSTLKK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H28BrClFN5O/c1-28(2)21(7-5-8-21)12-25-19-14-10-15(23)16(22)17(24)18(14)26-20(27-19)30-11-13-6-4-9-29(13)3/h10,13H,4-9,11-12H2,1-3H3,(H,25,26,27)/t13-/m0/s1.

What are the key properties of 7-bromo-6-chloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-amine?

7-bromo-6-chloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-amine has a molecular weight of 500.84 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-6-chloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-amine is sourced from PubChem (CID 171102331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).