tert-butyl 5-[[3-amino-7-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-1,6-naphthyridin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate

C23H31ClFN7O2 — CID 167497707

About tert-butyl 5-[[3-amino-7-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-1,6-naphthyridin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate

tert-butyl 5-[[3-amino-7-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-1,6-naphthyridin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate (PubChem CID 167497707) has the molecular formula C23H31ClFN7O2 and a molecular weight of 492.00 g/mol. Its IUPAC name is tert-butyl 5-[[3-amino-7-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-1,6-naphthyridin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[[3-amino-7-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-1,6-naphthyridin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate
• PubChem CID: 167497707
• Molecular Formula: C23H31ClFN7O2
• Molecular Weight: 492.00 g/mol
• Exact Mass: 491.22
• IUPAC Name: tert-butyl 5-[[3-amino-7-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-1,6-naphthyridin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate
• SMILES: CN(C)C1CN(c2nc3c(F)c(Cl)ncc3c(NC3C4CC3N(C(=O)OC(C)(C)C)C4)c2N)C1
• InChI: InChI=1S/C23H31ClFN7O2/c1-23(2,3)34-22(33)32-8-11-6-14(32)17(11)28-19-13-7-27-20(24)15(25)18(13)29-21(16(19)26)31-9-12(10-31)30(4)5/h7,11-12,14,17H,6,8-10,26H2,1-5H3,(H,28,29)
• InChIKey: KGCCCCXMODFISS-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 99.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.00
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[3-amino-7-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-1,6-naphthyridin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate?

The IUPAC name of tert-butyl 5-[[3-amino-7-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-1,6-naphthyridin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate (CID 167497707) is tert-butyl 5-[[3-amino-7-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-1,6-naphthyridin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate.

What is the SMILES notation for tert-butyl 5-[[3-amino-7-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-1,6-naphthyridin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate?

The canonical SMILES for tert-butyl 5-[[3-amino-7-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-1,6-naphthyridin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate is CN(C)C1CN(c2nc3c(F)c(Cl)ncc3c(NC3C4CC3N(C(=O)OC(C)(C)C)C4)c2N)C1.

What is the InChIKey of tert-butyl 5-[[3-amino-7-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-1,6-naphthyridin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate?

The InChIKey is KGCCCCXMODFISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClFN7O2/c1-23(2,3)34-22(33)32-8-11-6-14(32)17(11)28-19-13-7-27-20(24)15(25)18(13)29-21(16(19)26)31-9-12(10-31)30(4)5/h7,11-12,14,17H,6,8-10,26H2,1-5H3,(H,28,29).

What are the key properties of tert-butyl 5-[[3-amino-7-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-1,6-naphthyridin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate?

tert-butyl 5-[[3-amino-7-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-1,6-naphthyridin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate has a molecular weight of 492.00 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[[3-amino-7-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-1,6-naphthyridin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate is sourced from PubChem (CID 167497707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).