tert-butyl 3-(2-acetyloxyethyl)-4-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate

C22H28BrClFN5O4S — CID 169255546

About tert-butyl 3-(2-acetyloxyethyl)-4-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate

tert-butyl 3-(2-acetyloxyethyl)-4-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate (PubChem CID 169255546) has the molecular formula C22H28BrClFN5O4S and a molecular weight of 592.92 g/mol. Its IUPAC name is tert-butyl 3-(2-acetyloxyethyl)-4-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-(2-acetyloxyethyl)-4-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
• PubChem CID: 169255546
• Molecular Formula: C22H28BrClFN5O4S
• Molecular Weight: 592.92 g/mol
• Exact Mass: 591.07
• IUPAC Name: tert-butyl 3-(2-acetyloxyethyl)-4-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
• SMILES: CCSc1nc(N2CCN(C(=O)OC(C)(C)C)CC2CCOC(C)=O)c2c(Br)nc(Cl)c(F)c2n1
• InChI: InChI=1S/C22H28BrClFN5O4S/c1-6-35-20-26-16-14(17(23)27-18(24)15(16)25)19(28-20)30-9-8-29(21(32)34-22(3,4)5)11-13(30)7-10-33-12(2)31/h13H,6-11H2,1-5H3
• InChIKey: QJGAZPGPTHFHJF-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 97.75 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.92
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-acetyloxyethyl)-4-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate?

The IUPAC name of tert-butyl 3-(2-acetyloxyethyl)-4-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate (CID 169255546) is tert-butyl 3-(2-acetyloxyethyl)-4-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-(2-acetyloxyethyl)-4-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 3-(2-acetyloxyethyl)-4-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate is CCSc1nc(N2CCN(C(=O)OC(C)(C)C)CC2CCOC(C)=O)c2c(Br)nc(Cl)c(F)c2n1.

What is the InChIKey of tert-butyl 3-(2-acetyloxyethyl)-4-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate?

The InChIKey is QJGAZPGPTHFHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrClFN5O4S/c1-6-35-20-26-16-14(17(23)27-18(24)15(16)25)19(28-20)30-9-8-29(21(32)34-22(3,4)5)11-13(30)7-10-33-12(2)31/h13H,6-11H2,1-5H3.

What are the key properties of tert-butyl 3-(2-acetyloxyethyl)-4-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate?

tert-butyl 3-(2-acetyloxyethyl)-4-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate has a molecular weight of 592.92 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(2-acetyloxyethyl)-4-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 169255546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).