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

C30H32ClF6N7O — CID 176992027

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

6-[6-chloro-4-[1-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 176992027) has the molecular formula C30H32ClF6N7O and a molecular weight of 656.08 g/mol. Its IUPAC name is 6-[6-chloro-4-[1-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

• Compound Name: 6-[6-chloro-4-[1-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
• PubChem CID: 176992027
• Molecular Formula: C30H32ClF6N7O
• Molecular Weight: 656.08 g/mol
• Exact Mass: 655.23
• IUPAC Name: 6-[6-chloro-4-[1-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
• SMILES: Cc1cc(N)nc(-c2cc3nc(OCC45CCCN4CC(F)C5)nc(N4CC5CCC(C(F)F)(C4)N5)c3cc2Cl)c1C(F)(F)F
• InChI: InChI=1S/C30H32ClF6N7O/c1-15-7-22(38)40-24(23(15)30(35,36)37)18-9-21-19(8-20(18)31)25(43-12-17-3-5-29(13-43,42-17)26(33)34)41-27(39-21)45-14-28-4-2-6-44(28)11-16(32)10-28/h7-9,16-17,26,42H,2-6,10-14H2,1H3,(H2,38,40)
• InChIKey: KTGGFYJCGVGYFJ-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 92.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.08
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 6-[6-chloro-4-[1-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (CID 176992027) is 6-[6-chloro-4-[1-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.

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

The canonical SMILES for 6-[6-chloro-4-[1-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is Cc1cc(N)nc(-c2cc3nc(OCC45CCCN4CC(F)C5)nc(N4CC5CCC(C(F)F)(C4)N5)c3cc2Cl)c1C(F)(F)F.

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

The InChIKey is KTGGFYJCGVGYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClF6N7O/c1-15-7-22(38)40-24(23(15)30(35,36)37)18-9-21-19(8-20(18)31)25(43-12-17-3-5-29(13-43,42-17)26(33)34)41-27(39-21)45-14-28-4-2-6-44(28)11-16(32)10-28/h7-9,16-17,26,42H,2-6,10-14H2,1H3,(H2,38,40).

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

6-[6-chloro-4-[1-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 656.08 g/mol, XLogP of 5.79, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-chloro-4-[1-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 176992027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).