7-bromo-N-[[1-(dimethylamino)cyclobutyl]methyl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxy-N-methylquinazolin-4-amine

C25H33BrF3N5O2 — CID 170623937

About 7-bromo-N-[[1-(dimethylamino)cyclobutyl]methyl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxy-N-methylquinazolin-4-amine

7-bromo-N-[[1-(dimethylamino)cyclobutyl]methyl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxy-N-methylquinazolin-4-amine (PubChem CID 170623937) has the molecular formula C25H33BrF3N5O2 and a molecular weight of 572.47 g/mol. Its IUPAC name is 7-bromo-N-[[1-(dimethylamino)cyclobutyl]methyl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxy-N-methylquinazolin-4-amine.

Molecular Properties

• Compound Name: 7-bromo-N-[[1-(dimethylamino)cyclobutyl]methyl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxy-N-methylquinazolin-4-amine
• PubChem CID: 170623937
• Molecular Formula: C25H33BrF3N5O2
• Molecular Weight: 572.47 g/mol
• Exact Mass: 571.18
• IUPAC Name: 7-bromo-N-[[1-(dimethylamino)cyclobutyl]methyl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxy-N-methylquinazolin-4-amine
• SMILES: COc1c(F)c(Br)c(F)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc(N(C)CC3(N(C)C)CCC3)c12
• InChI: InChI=1S/C25H33BrF3N5O2/c1-32(2)24(7-5-8-24)13-33(3)22-16-20(18(28)17(26)19(29)21(16)35-4)30-23(31-22)36-14-25-9-6-10-34(25)12-15(27)11-25/h15H,5-14H2,1-4H3/t15-,25+/m1/s1
• InChIKey: VZYCZYANISOBKK-BZQUYTCOSA-N
• XLogP: 4.55
• TPSA: 53.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.47
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 7-bromo-N-[[1-(dimethylamino)cyclobutyl]methyl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxy-N-methylquinazolin-4-amine (CID 170623937) is 7-bromo-N-[[1-(dimethylamino)cyclobutyl]methyl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxy-N-methylquinazolin-4-amine.

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

The canonical SMILES for 7-bromo-N-[[1-(dimethylamino)cyclobutyl]methyl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxy-N-methylquinazolin-4-amine is COc1c(F)c(Br)c(F)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc(N(C)CC3(N(C)C)CCC3)c12.

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

The InChIKey is VZYCZYANISOBKK-BZQUYTCOSA-N. The full InChI is InChI=1S/C25H33BrF3N5O2/c1-32(2)24(7-5-8-24)13-33(3)22-16-20(18(28)17(26)19(29)21(16)35-4)30-23(31-22)36-14-25-9-6-10-34(25)12-15(27)11-25/h15H,5-14H2,1-4H3/t15-,25+/m1/s1.

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

7-bromo-N-[[1-(dimethylamino)cyclobutyl]methyl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxy-N-methylquinazolin-4-amine has a molecular weight of 572.47 g/mol, XLogP of 4.55, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-N-[[1-(dimethylamino)cyclobutyl]methyl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxy-N-methylquinazolin-4-amine is sourced from PubChem (CID 170623937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).