tert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1-(trideuteriomethoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C20H24Cl2FN5O3 — CID 171812042

About tert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1-(trideuteriomethoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1-(trideuteriomethoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171812042) has the molecular formula C20H24Cl2FN5O3 and a molecular weight of 475.37 g/mol. Its IUPAC name is tert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1-(trideuteriomethoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1-(trideuteriomethoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 171812042
• Molecular Formula: C20H24Cl2FN5O3
• Molecular Weight: 475.37 g/mol
• Exact Mass: 474.14
• IUPAC Name: tert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1-(trideuteriomethoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: [2H]C([2H])([2H])OCC12CCC(CN(c3nc(Cl)nc4c(F)c(Cl)ncc34)C1)N2C(=O)OC(C)(C)C
• InChI: InChI=1S/C20H24Cl2FN5O3/c1-19(2,3)31-18(29)28-11-5-6-20(28,10-30-4)9-27(8-11)16-12-7-24-15(21)13(23)14(12)25-17(22)26-16/h7,11H,5-6,8-10H2,1-4H3/i4D3
• InChIKey: MALYKSPYSUJDIN-GKOSEXJESA-N
• XLogP: 4.08
• TPSA: 80.68 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.37
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1-(trideuteriomethoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1-(trideuteriomethoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 171812042) is tert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1-(trideuteriomethoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1-(trideuteriomethoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1-(trideuteriomethoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is [2H]C([2H])([2H])OCC12CCC(CN(c3nc(Cl)nc4c(F)c(Cl)ncc34)C1)N2C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1-(trideuteriomethoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is MALYKSPYSUJDIN-GKOSEXJESA-N. The full InChI is InChI=1S/C20H24Cl2FN5O3/c1-19(2,3)31-18(29)28-11-5-6-20(28,10-30-4)9-27(8-11)16-12-7-24-15(21)13(23)14(12)25-17(22)26-16/h7,11H,5-6,8-10H2,1-4H3/i4D3.

What are the key properties of tert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1-(trideuteriomethoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1-(trideuteriomethoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 475.37 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1-(trideuteriomethoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171812042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).