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

C28H28ClF5N6O — CID 176991859

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

6-[6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(2,3,6,7-tetrahydroazepin-1-yl)quinazolin-7-yl]-4-fluoro-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 176991859) has the molecular formula C28H28ClF5N6O and a molecular weight of 595.02 g/mol. Its IUPAC name is 6-[6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(2,3,6,7-tetrahydroazepin-1-yl)quinazolin-7-yl]-4-fluoro-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

• Compound Name: 6-[6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(2,3,6,7-tetrahydroazepin-1-yl)quinazolin-7-yl]-4-fluoro-5-(trifluoromethyl)pyridin-2-amine
• PubChem CID: 176991859
• Molecular Formula: C28H28ClF5N6O
• Molecular Weight: 595.02 g/mol
• Exact Mass: 594.19
• IUPAC Name: 6-[6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(2,3,6,7-tetrahydroazepin-1-yl)quinazolin-7-yl]-4-fluoro-5-(trifluoromethyl)pyridin-2-amine
• SMILES: Nc1cc(F)c(C(F)(F)F)c(-c2c(Cl)cc3c(N4CCC=CCC4)nc(OCC45CCCN4CCC5)nc3c2F)n1
• InChI: InChI=1S/C28H28ClF5N6O/c29-17-13-16-23(22(31)20(17)24-21(28(32,33)34)18(30)14-19(35)36-24)37-26(38-25(16)39-9-3-1-2-4-10-39)41-15-27-7-5-11-40(27)12-6-8-27/h1-2,13-14H,3-12,15H2,(H2,35,36)
• InChIKey: IQJCHJKQDFFAMS-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 80.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.02
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-[6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(2,3,6,7-tetrahydroazepin-1-yl)quinazolin-7-yl]-4-fluoro-5-(trifluoromethyl)pyridin-2-amine (CID 176991859) is 6-[6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(2,3,6,7-tetrahydroazepin-1-yl)quinazolin-7-yl]-4-fluoro-5-(trifluoromethyl)pyridin-2-amine.

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

The canonical SMILES for 6-[6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(2,3,6,7-tetrahydroazepin-1-yl)quinazolin-7-yl]-4-fluoro-5-(trifluoromethyl)pyridin-2-amine is Nc1cc(F)c(C(F)(F)F)c(-c2c(Cl)cc3c(N4CCC=CCC4)nc(OCC45CCCN4CCC5)nc3c2F)n1.

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

The InChIKey is IQJCHJKQDFFAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF5N6O/c29-17-13-16-23(22(31)20(17)24-21(28(32,33)34)18(30)14-19(35)36-24)37-26(38-25(16)39-9-3-1-2-4-10-39)41-15-27-7-5-11-40(27)12-6-8-27/h1-2,13-14H,3-12,15H2,(H2,35,36).

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

6-[6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(2,3,6,7-tetrahydroazepin-1-yl)quinazolin-7-yl]-4-fluoro-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 595.02 g/mol, XLogP of 6.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(2,3,6,7-tetrahydroazepin-1-yl)quinazolin-7-yl]-4-fluoro-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 176991859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).