tert-butyl (1S,2S,5R)-2-[1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]propyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C22H29ClFN5O4S — CID 176778532

About tert-butyl (1S,2S,5R)-2-[1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]propyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1S,2S,5R)-2-[1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]propyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 176778532) has the molecular formula C22H29ClFN5O4S and a molecular weight of 514.02 g/mol. Its IUPAC name is tert-butyl (1S,2S,5R)-2-[1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]propyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,2S,5R)-2-[1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]propyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 176778532
• Molecular Formula: C22H29ClFN5O4S
• Molecular Weight: 514.02 g/mol
• Exact Mass: 513.16
• IUPAC Name: tert-butyl (1S,2S,5R)-2-[1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]propyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CCC(Oc1nc(Cl)c(F)c2nc(SC)[nH]c(=O)c12)[C@H]1NC[C@H]2CC[C@@H]1N2C(=O)OC(C)(C)C
• InChI: InChI=1S/C22H29ClFN5O4S/c1-6-12(15-11-8-7-10(9-25-15)29(11)21(31)33-22(2,3)4)32-19-13-16(14(24)17(23)27-19)26-20(34-5)28-18(13)30/h10-12,15,25H,6-9H2,1-5H3,(H,26,28,30)/t10-,11+,12?,15+/m1/s1
• InChIKey: JFURHSKVMICCEA-YTZLLXOQSA-N
• XLogP: 3.73
• TPSA: 109.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.02
LogP ≤ 5	3.73
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 (1S,2S,5R)-2-[1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]propyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl (1S,2S,5R)-2-[1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]propyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 176778532) is tert-butyl (1S,2S,5R)-2-[1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]propyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl (1S,2S,5R)-2-[1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]propyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl (1S,2S,5R)-2-[1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]propyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CCC(Oc1nc(Cl)c(F)c2nc(SC)[nH]c(=O)c12)[C@H]1NC[C@H]2CC[C@@H]1N2C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (1S,2S,5R)-2-[1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]propyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is JFURHSKVMICCEA-YTZLLXOQSA-N. The full InChI is InChI=1S/C22H29ClFN5O4S/c1-6-12(15-11-8-7-10(9-25-15)29(11)21(31)33-22(2,3)4)32-19-13-16(14(24)17(23)27-19)26-20(34-5)28-18(13)30/h10-12,15,25H,6-9H2,1-5H3,(H,26,28,30)/t10-,11+,12?,15+/m1/s1.

What are the key properties of tert-butyl (1S,2S,5R)-2-[1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]propyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl (1S,2S,5R)-2-[1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]propyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 514.02 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,2S,5R)-2-[1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]propyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 176778532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).