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

C20H27ClFN5O4S — CID 167494841

IUPACtert-butyl (2R,5S)-5-[(1S)-1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]ethyl]-2-methylpiperazine-1-carboxylate
SMILESCSc1nc2c(F)c(Cl)nc(O[C@@H](C)[C@@H]3CN(C(=O)OC(C)(C)C)[C@H](C)CN3)c2c(=O)[nH]1
InChIInChI=1S/C20H27ClFN5O4S/c1-9-7-23-11(8-27(9)19(29)31-20(3,4)5)10(2)30-17-12-14(13(22)15(21)25-17)24-18(32-6)26-16(12)28/h9-11,23H,7-8H2,1-6H3,(H,24,26,28)/t9-,10+,11+/m1/s1
InChIKeyFHFYBEMVXAVWKL-VWYCJHECSA-N
MW487.99 g/mol
LogP3.20
Rot. Bonds4

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

tert-butyl (2R,5S)-5-[(1S)-1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]ethyl]-2-methylpiperazine-1-carboxylate (PubChem CID 167494841) has the molecular formula C20H27ClFN5O4S and a molecular weight of 487.99 g/mol. Its IUPAC name is tert-butyl (2R,5S)-5-[(1S)-1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]ethyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-5-[(1S)-1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]ethyl]-2-methylpiperazine-1-carboxylate
PubChem CID167494841
Molecular FormulaC20H27ClFN5O4S
Molecular Weight487.99 g/mol
Exact Mass487.15
IUPAC Nametert-butyl (2R,5S)-5-[(1S)-1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]ethyl]-2-methylpiperazine-1-carboxylate
SMILESCSc1nc2c(F)c(Cl)nc(O[C@@H](C)[C@@H]3CN(C(=O)OC(C)(C)C)[C@H](C)CN3)c2c(=O)[nH]1
InChIInChI=1S/C20H27ClFN5O4S/c1-9-7-23-11(8-27(9)19(29)31-20(3,4)5)10(2)30-17-12-14(13(22)15(21)25-17)24-18(32-6)26-16(12)28/h9-11,23H,7-8H2,1-6H3,(H,24,26,28)/t9-,10+,11+/m1/s1
InChIKeyFHFYBEMVXAVWKL-VWYCJHECSA-N
XLogP3.20
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.99
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-5-[(1S)-1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]ethyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-5-[(1S)-1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]ethyl]-2-methylpiperazine-1-carboxylate (CID 167494841) is tert-butyl (2R,5S)-5-[(1S)-1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]ethyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-5-[(1S)-1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]ethyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-5-[(1S)-1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]ethyl]-2-methylpiperazine-1-carboxylate is CSc1nc2c(F)c(Cl)nc(O[C@@H](C)[C@@H]3CN(C(=O)OC(C)(C)C)[C@H](C)CN3)c2c(=O)[nH]1.
What is the InChIKey of tert-butyl (2R,5S)-5-[(1S)-1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]ethyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is FHFYBEMVXAVWKL-VWYCJHECSA-N. The full InChI is InChI=1S/C20H27ClFN5O4S/c1-9-7-23-11(8-27(9)19(29)31-20(3,4)5)10(2)30-17-12-14(13(22)15(21)25-17)24-18(32-6)26-16(12)28/h9-11,23H,7-8H2,1-6H3,(H,24,26,28)/t9-,10+,11+/m1/s1.
What are the key properties of tert-butyl (2R,5S)-5-[(1S)-1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]ethyl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2R,5S)-5-[(1S)-1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]ethyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 487.99 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-5-[(1S)-1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]ethyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 167494841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).