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

C22H28BrClFN5O2S — CID 169254929

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

tert-butyl 4-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-but-3-enylpiperazine-1-carboxylate (PubChem CID 169254929) has the molecular formula C22H28BrClFN5O2S and a molecular weight of 560.92 g/mol. Its IUPAC name is tert-butyl 4-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-but-3-enylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-but-3-enylpiperazine-1-carboxylate
• PubChem CID: 169254929
• Molecular Formula: C22H28BrClFN5O2S
• Molecular Weight: 560.92 g/mol
• Exact Mass: 559.08
• IUPAC Name: tert-butyl 4-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-but-3-enylpiperazine-1-carboxylate
• SMILES: C=CCCC1CN(C(=O)OC(C)(C)C)CCN1c1nc(SCC)nc2c(F)c(Cl)nc(Br)c12
• InChI: InChI=1S/C22H28BrClFN5O2S/c1-6-8-9-13-12-29(21(31)32-22(3,4)5)10-11-30(13)19-14-16(26-20(28-19)33-7-2)15(25)18(24)27-17(14)23/h6,13H,1,7-12H2,2-5H3
• InChIKey: RHVUQFPGSFDOCJ-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 71.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.92
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-but-3-enylpiperazine-1-carboxylate (CID 169254929) is tert-butyl 4-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-but-3-enylpiperazine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-but-3-enylpiperazine-1-carboxylate is C=CCCC1CN(C(=O)OC(C)(C)C)CCN1c1nc(SCC)nc2c(F)c(Cl)nc(Br)c12.

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

The InChIKey is RHVUQFPGSFDOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrClFN5O2S/c1-6-8-9-13-12-29(21(31)32-22(3,4)5)10-11-30(13)19-14-16(26-20(28-19)33-7-2)15(25)18(24)27-17(14)23/h6,13H,1,7-12H2,2-5H3.

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

tert-butyl 4-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-but-3-enylpiperazine-1-carboxylate has a molecular weight of 560.92 g/mol, XLogP of 6.08, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-but-3-enylpiperazine-1-carboxylate is sourced from PubChem (CID 169254929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).