7-bromo-4-[[3-[tert-butyl(dimethyl)silyl]oxycyclobutyl]-methylamino]-6-chloro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline-8-carbonitrile

C28H38BrClFN5O2Si — CID 175989626

About 7-bromo-4-[[3-[tert-butyl(dimethyl)silyl]oxycyclobutyl]-methylamino]-6-chloro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline-8-carbonitrile

7-bromo-4-[[3-[tert-butyl(dimethyl)silyl]oxycyclobutyl]-methylamino]-6-chloro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline-8-carbonitrile (PubChem CID 175989626) has the molecular formula C28H38BrClFN5O2Si and a molecular weight of 639.09 g/mol. Its IUPAC name is 7-bromo-4-[[3-[tert-butyl(dimethyl)silyl]oxycyclobutyl]-methylamino]-6-chloro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline-8-carbonitrile.

Molecular Properties

• Compound Name: 7-bromo-4-[[3-[tert-butyl(dimethyl)silyl]oxycyclobutyl]-methylamino]-6-chloro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline-8-carbonitrile
• PubChem CID: 175989626
• Molecular Formula: C28H38BrClFN5O2Si
• Molecular Weight: 639.09 g/mol
• Exact Mass: 637.17
• IUPAC Name: 7-bromo-4-[[3-[tert-butyl(dimethyl)silyl]oxycyclobutyl]-methylamino]-6-chloro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline-8-carbonitrile
• SMILES: CN(c1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc2c(C#N)c(Br)c(Cl)cc12)C1CC(O[Si](C)(C)C(C)(C)C)C1
• InChI: InChI=1S/C28H38BrClFN5O2Si/c1-27(2,3)39(5,6)38-19-10-18(11-19)35(4)25-20-12-22(30)23(29)21(14-32)24(20)33-26(34-25)37-16-28-8-7-9-36(28)15-17(31)13-28/h12,17-19H,7-11,13,15-16H2,1-6H3/t17-,18?,19?,28+/m1/s1
• InChIKey: BMEGMORVYGSVKD-KLAFXHHKSA-N
• XLogP: 6.86
• TPSA: 74.51 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.09
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-[[3-[tert-butyl(dimethyl)silyl]oxycyclobutyl]-methylamino]-6-chloro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline-8-carbonitrile?

The IUPAC name of 7-bromo-4-[[3-[tert-butyl(dimethyl)silyl]oxycyclobutyl]-methylamino]-6-chloro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline-8-carbonitrile (CID 175989626) is 7-bromo-4-[[3-[tert-butyl(dimethyl)silyl]oxycyclobutyl]-methylamino]-6-chloro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline-8-carbonitrile.

What is the SMILES notation for 7-bromo-4-[[3-[tert-butyl(dimethyl)silyl]oxycyclobutyl]-methylamino]-6-chloro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline-8-carbonitrile?

The canonical SMILES for 7-bromo-4-[[3-[tert-butyl(dimethyl)silyl]oxycyclobutyl]-methylamino]-6-chloro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline-8-carbonitrile is CN(c1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc2c(C#N)c(Br)c(Cl)cc12)C1CC(O[Si](C)(C)C(C)(C)C)C1.

What is the InChIKey of 7-bromo-4-[[3-[tert-butyl(dimethyl)silyl]oxycyclobutyl]-methylamino]-6-chloro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline-8-carbonitrile?

The InChIKey is BMEGMORVYGSVKD-KLAFXHHKSA-N. The full InChI is InChI=1S/C28H38BrClFN5O2Si/c1-27(2,3)39(5,6)38-19-10-18(11-19)35(4)25-20-12-22(30)23(29)21(14-32)24(20)33-26(34-25)37-16-28-8-7-9-36(28)15-17(31)13-28/h12,17-19H,7-11,13,15-16H2,1-6H3/t17-,18?,19?,28+/m1/s1.

What are the key properties of 7-bromo-4-[[3-[tert-butyl(dimethyl)silyl]oxycyclobutyl]-methylamino]-6-chloro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline-8-carbonitrile?

7-bromo-4-[[3-[tert-butyl(dimethyl)silyl]oxycyclobutyl]-methylamino]-6-chloro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline-8-carbonitrile has a molecular weight of 639.09 g/mol, XLogP of 6.86, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-4-[[3-[tert-butyl(dimethyl)silyl]oxycyclobutyl]-methylamino]-6-chloro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline-8-carbonitrile is sourced from PubChem (CID 175989626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).