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

C28H31F4N7O — CID 166102764

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

6-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 166102764) has the molecular formula C28H31F4N7O and a molecular weight of 557.60 g/mol. Its IUPAC name is 6-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

• Compound Name: 6-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine
• PubChem CID: 166102764
• Molecular Formula: C28H31F4N7O
• Molecular Weight: 557.60 g/mol
• Exact Mass: 557.25
• IUPAC Name: 6-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine
• SMILES: Nc1ccc(C(F)(F)F)c(-c2ccc3c(N4CC5CCC(C4)N5)nc(OCC45CCCN4CCC5)nc3c2F)n1
• InChI: InChI=1S/C28H31F4N7O/c29-22-18(23-20(28(30,31)32)7-8-21(33)35-23)5-6-19-24(22)36-26(40-15-27-9-1-11-39(27)12-2-10-27)37-25(19)38-13-16-3-4-17(14-38)34-16/h5-8,16-17,34H,1-4,9-15H2,(H2,33,35)
• InChIKey: FWTIACRHKLQGTH-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 92.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.60
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 6-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine (CID 166102764) is 6-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine.

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

The canonical SMILES for 6-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine is Nc1ccc(C(F)(F)F)c(-c2ccc3c(N4CC5CCC(C4)N5)nc(OCC45CCCN4CCC5)nc3c2F)n1.

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

The InChIKey is FWTIACRHKLQGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F4N7O/c29-22-18(23-20(28(30,31)32)7-8-21(33)35-23)5-6-19-24(22)36-26(40-15-27-9-1-11-39(27)12-2-10-27)37-25(19)38-13-16-3-4-17(14-38)34-16/h5-8,16-17,34H,1-4,9-15H2,(H2,33,35).

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

6-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 557.60 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 166102764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).