tert-butyl 8-chloro-5'-fluoro-1,5-dioxo-6-(pyrimidin-4-ylamino)spiro[2H-imidazo[1,5-a]pyridine-3,3'-2H-indole]-1'-carboxylate

C23H20ClFN6O4 — CID 118598833

About tert-butyl 8-chloro-5'-fluoro-1,5-dioxo-6-(pyrimidin-4-ylamino)spiro[2H-imidazo[1,5-a]pyridine-3,3'-2H-indole]-1'-carboxylate

tert-butyl 8-chloro-5'-fluoro-1,5-dioxo-6-(pyrimidin-4-ylamino)spiro[2H-imidazo[1,5-a]pyridine-3,3'-2H-indole]-1'-carboxylate (PubChem CID 118598833) has the molecular formula C23H20ClFN6O4 and a molecular weight of 498.90 g/mol. Its IUPAC name is tert-butyl 8-chloro-5'-fluoro-1,5-dioxo-6-(pyrimidin-4-ylamino)spiro[2H-imidazo[1,5-a]pyridine-3,3'-2H-indole]-1'-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 8-chloro-5'-fluoro-1,5-dioxo-6-(pyrimidin-4-ylamino)spiro[2H-imidazo[1,5-a]pyridine-3,3'-2H-indole]-1'-carboxylate
• PubChem CID: 118598833
• Molecular Formula: C23H20ClFN6O4
• Molecular Weight: 498.90 g/mol
• Exact Mass: 498.12
• IUPAC Name: tert-butyl 8-chloro-5'-fluoro-1,5-dioxo-6-(pyrimidin-4-ylamino)spiro[2H-imidazo[1,5-a]pyridine-3,3'-2H-indole]-1'-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC2(NC(=O)c3c(Cl)cc(Nc4ccncn4)c(=O)n32)c2cc(F)ccc21
• InChI: InChI=1S/C23H20ClFN6O4/c1-22(2,3)35-21(34)30-10-23(13-8-12(25)4-5-16(13)30)29-19(32)18-14(24)9-15(20(33)31(18)23)28-17-6-7-26-11-27-17/h4-9,11H,10H2,1-3H3,(H,29,32)(H,26,27,28)
• InChIKey: HAJGIEZWWPWOOY-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 118.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.90
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-chloro-5'-fluoro-1,5-dioxo-6-(pyrimidin-4-ylamino)spiro[2H-imidazo[1,5-a]pyridine-3,3'-2H-indole]-1'-carboxylate?

The IUPAC name of tert-butyl 8-chloro-5'-fluoro-1,5-dioxo-6-(pyrimidin-4-ylamino)spiro[2H-imidazo[1,5-a]pyridine-3,3'-2H-indole]-1'-carboxylate (CID 118598833) is tert-butyl 8-chloro-5'-fluoro-1,5-dioxo-6-(pyrimidin-4-ylamino)spiro[2H-imidazo[1,5-a]pyridine-3,3'-2H-indole]-1'-carboxylate.

What is the SMILES notation for tert-butyl 8-chloro-5'-fluoro-1,5-dioxo-6-(pyrimidin-4-ylamino)spiro[2H-imidazo[1,5-a]pyridine-3,3'-2H-indole]-1'-carboxylate?

The canonical SMILES for tert-butyl 8-chloro-5'-fluoro-1,5-dioxo-6-(pyrimidin-4-ylamino)spiro[2H-imidazo[1,5-a]pyridine-3,3'-2H-indole]-1'-carboxylate is CC(C)(C)OC(=O)N1CC2(NC(=O)c3c(Cl)cc(Nc4ccncn4)c(=O)n32)c2cc(F)ccc21.

What is the InChIKey of tert-butyl 8-chloro-5'-fluoro-1,5-dioxo-6-(pyrimidin-4-ylamino)spiro[2H-imidazo[1,5-a]pyridine-3,3'-2H-indole]-1'-carboxylate?

The InChIKey is HAJGIEZWWPWOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN6O4/c1-22(2,3)35-21(34)30-10-23(13-8-12(25)4-5-16(13)30)29-19(32)18-14(24)9-15(20(33)31(18)23)28-17-6-7-26-11-27-17/h4-9,11H,10H2,1-3H3,(H,29,32)(H,26,27,28).

What are the key properties of tert-butyl 8-chloro-5'-fluoro-1,5-dioxo-6-(pyrimidin-4-ylamino)spiro[2H-imidazo[1,5-a]pyridine-3,3'-2H-indole]-1'-carboxylate?

tert-butyl 8-chloro-5'-fluoro-1,5-dioxo-6-(pyrimidin-4-ylamino)spiro[2H-imidazo[1,5-a]pyridine-3,3'-2H-indole]-1'-carboxylate has a molecular weight of 498.90 g/mol, XLogP of 3.37, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 8-chloro-5'-fluoro-1,5-dioxo-6-(pyrimidin-4-ylamino)spiro[2H-imidazo[1,5-a]pyridine-3,3'-2H-indole]-1'-carboxylate is sourced from PubChem (CID 118598833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).