6-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-(trifluoromethyl)-4-(2-trimethylsilylethynyl)pyridin-2-amine

C33H37ClF5N7OSi — CID 171454152

About 6-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-(trifluoromethyl)-4-(2-trimethylsilylethynyl)pyridin-2-amine

6-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-(trifluoromethyl)-4-(2-trimethylsilylethynyl)pyridin-2-amine (PubChem CID 171454152) has the molecular formula C33H37ClF5N7OSi and a molecular weight of 706.24 g/mol. Its IUPAC name is 6-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-(trifluoromethyl)-4-(2-trimethylsilylethynyl)pyridin-2-amine.

Molecular Properties

• Compound Name: 6-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-(trifluoromethyl)-4-(2-trimethylsilylethynyl)pyridin-2-amine
• PubChem CID: 171454152
• Molecular Formula: C33H37ClF5N7OSi
• Molecular Weight: 706.24 g/mol
• Exact Mass: 705.24
• IUPAC Name: 6-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-(trifluoromethyl)-4-(2-trimethylsilylethynyl)pyridin-2-amine
• SMILES: C[Si](C)(C)C#Cc1cc(N)nc(-c2c(Cl)cc3c(N4C5CCC4CNC5)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c1C(F)(F)F
• InChI: InChI=1S/C33H37ClF5N7OSi/c1-48(2,3)10-7-18-11-24(40)42-29(26(18)33(37,38)39)25-23(34)12-22-28(27(25)36)43-31(44-30(22)46-20-5-6-21(46)15-41-14-20)47-17-32-8-4-9-45(32)16-19(35)13-32/h11-12,19-21,41H,4-6,8-9,13-17H2,1-3H3,(H2,40,42)/t19-,20?,21?,32+/m1/s1
• InChIKey: ISWPEPMTAIFNCG-CYCBOSICSA-N
• XLogP: 6.21
• TPSA: 92.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.24
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-(trifluoromethyl)-4-(2-trimethylsilylethynyl)pyridin-2-amine?

The IUPAC name of 6-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-(trifluoromethyl)-4-(2-trimethylsilylethynyl)pyridin-2-amine (CID 171454152) is 6-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-(trifluoromethyl)-4-(2-trimethylsilylethynyl)pyridin-2-amine.

What is the SMILES notation for 6-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-(trifluoromethyl)-4-(2-trimethylsilylethynyl)pyridin-2-amine?

The canonical SMILES for 6-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-(trifluoromethyl)-4-(2-trimethylsilylethynyl)pyridin-2-amine is C[Si](C)(C)C#Cc1cc(N)nc(-c2c(Cl)cc3c(N4C5CCC4CNC5)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c1C(F)(F)F.

What is the InChIKey of 6-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-(trifluoromethyl)-4-(2-trimethylsilylethynyl)pyridin-2-amine?

The InChIKey is ISWPEPMTAIFNCG-CYCBOSICSA-N. The full InChI is InChI=1S/C33H37ClF5N7OSi/c1-48(2,3)10-7-18-11-24(40)42-29(26(18)33(37,38)39)25-23(34)12-22-28(27(25)36)43-31(44-30(22)46-20-5-6-21(46)15-41-14-20)47-17-32-8-4-9-45(32)16-19(35)13-32/h11-12,19-21,41H,4-6,8-9,13-17H2,1-3H3,(H2,40,42)/t19-,20?,21?,32+/m1/s1.

What are the key properties of 6-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-(trifluoromethyl)-4-(2-trimethylsilylethynyl)pyridin-2-amine?

6-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-(trifluoromethyl)-4-(2-trimethylsilylethynyl)pyridin-2-amine has a molecular weight of 706.24 g/mol, XLogP of 6.21, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-(trifluoromethyl)-4-(2-trimethylsilylethynyl)pyridin-2-amine is sourced from PubChem (CID 171454152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).