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

C21H27ClFN5O4S — CID 167494882

IUPACtert-butyl (1S,2S,5R)-2-[(1S)-1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]ethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCSc1nc2c(F)c(Cl)nc(O[C@@H](C)[C@H]3NC[C@H]4CC[C@@H]3N4C(=O)OC(C)(C)C)c2c(=O)[nH]1
InChIInChI=1S/C21H27ClFN5O4S/c1-9(14-11-7-6-10(8-24-14)28(11)20(30)32-21(2,3)4)31-18-12-15(13(23)16(22)26-18)25-19(33-5)27-17(12)29/h9-11,14,24H,6-8H2,1-5H3,(H,25,27,29)/t9-,10+,11-,14+/m0/s1
InChIKeyZBUSSPGVBRNCME-BBGACYKPSA-N
MW500.00 g/mol
LogP3.34
Rot. Bonds4

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

tert-butyl (1S,2S,5R)-2-[(1S)-1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]ethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 167494882) has the molecular formula C21H27ClFN5O4S and a molecular weight of 500.00 g/mol. Its IUPAC name is tert-butyl (1S,2S,5R)-2-[(1S)-1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]ethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,2S,5R)-2-[(1S)-1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]ethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID167494882
Molecular FormulaC21H27ClFN5O4S
Molecular Weight500.00 g/mol
Exact Mass499.15
IUPAC Nametert-butyl (1S,2S,5R)-2-[(1S)-1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]ethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCSc1nc2c(F)c(Cl)nc(O[C@@H](C)[C@H]3NC[C@H]4CC[C@@H]3N4C(=O)OC(C)(C)C)c2c(=O)[nH]1
InChIInChI=1S/C21H27ClFN5O4S/c1-9(14-11-7-6-10(8-24-14)28(11)20(30)32-21(2,3)4)31-18-12-15(13(23)16(22)26-18)25-19(33-5)27-17(12)29/h9-11,14,24H,6-8H2,1-5H3,(H,25,27,29)/t9-,10+,11-,14+/m0/s1
InChIKeyZBUSSPGVBRNCME-BBGACYKPSA-N
XLogP3.34
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500500.00
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2S,5R)-2-[(1S)-1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]ethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1S,2S,5R)-2-[(1S)-1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]ethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 167494882) is tert-butyl (1S,2S,5R)-2-[(1S)-1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]ethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1S,2S,5R)-2-[(1S)-1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]ethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1S,2S,5R)-2-[(1S)-1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]ethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CSc1nc2c(F)c(Cl)nc(O[C@@H](C)[C@H]3NC[C@H]4CC[C@@H]3N4C(=O)OC(C)(C)C)c2c(=O)[nH]1.
What is the InChIKey of tert-butyl (1S,2S,5R)-2-[(1S)-1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]ethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is ZBUSSPGVBRNCME-BBGACYKPSA-N. The full InChI is InChI=1S/C21H27ClFN5O4S/c1-9(14-11-7-6-10(8-24-14)28(11)20(30)32-21(2,3)4)31-18-12-15(13(23)16(22)26-18)25-19(33-5)27-17(12)29/h9-11,14,24H,6-8H2,1-5H3,(H,25,27,29)/t9-,10+,11-,14+/m0/s1.
What are the key properties of tert-butyl (1S,2S,5R)-2-[(1S)-1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]ethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1S,2S,5R)-2-[(1S)-1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]ethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 500.00 g/mol, XLogP of 3.34, 4 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-[(1S)-1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]ethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 167494882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).