tert-butyl (1S,2R,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-ethenyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C22H26BrClFN5O2S — CID 169315076

IUPACtert-butyl (1S,2R,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-ethenyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESC=C[C@@H]1[C@@H]2CC[C@H](CN1c1nc(SCC)nc3c(F)c(Cl)nc(Br)c13)N2C(=O)OC(C)(C)C
InChIInChI=1S/C22H26BrClFN5O2S/c1-6-12-13-9-8-11(30(13)21(31)32-22(3,4)5)10-29(12)19-14-16(26-20(28-19)33-7-2)15(25)18(24)27-17(14)23/h6,11-13H,1,7-10H2,2-5H3/t11-,12-,13+/m1/s1
InChIKeyBJUHEHDMVJPQML-UPJWGTAASA-N
MW558.91 g/mol
LogP5.83
Rot. Bonds4

About tert-butyl (1S,2R,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-ethenyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1S,2R,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-ethenyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 169315076) has the molecular formula C22H26BrClFN5O2S and a molecular weight of 558.91 g/mol. Its IUPAC name is tert-butyl (1S,2R,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-ethenyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,2R,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-ethenyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID169315076
Molecular FormulaC22H26BrClFN5O2S
Molecular Weight558.91 g/mol
Exact Mass557.07
IUPAC Nametert-butyl (1S,2R,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-ethenyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESC=C[C@@H]1[C@@H]2CC[C@H](CN1c1nc(SCC)nc3c(F)c(Cl)nc(Br)c13)N2C(=O)OC(C)(C)C
InChIInChI=1S/C22H26BrClFN5O2S/c1-6-12-13-9-8-11(30(13)21(31)32-22(3,4)5)10-29(12)19-14-16(26-20(28-19)33-7-2)15(25)18(24)27-17(14)23/h6,11-13H,1,7-10H2,2-5H3/t11-,12-,13+/m1/s1
InChIKeyBJUHEHDMVJPQML-UPJWGTAASA-N
XLogP5.83
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.91
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl (1S,2R,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-ethenyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

tert-butyl (1R,5S)-3-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 162766371
Tert-butyl 3-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 162766459
tert-butyl (1R,5S)-3-(2,7-dichloro-5-ethyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 166069112
tert-butyl (1R,5S)-3-(2,7-dichloro-8-fluoro-5-methylpyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 166069130
Tert-butyl 3-(7-bromo-6-chloro-8-fluoro-2-methylsulfanylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 166929214
Tert-butyl 3-(7-bromo-2-ethylsulfanyl-8-fluoro-6-iodoquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 166929273
Tert-butyl 3-(2,5,7-trichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 167294102
tert-butyl (1S,5R)-2-[(E)-but-2-en-2-yl]-3-(7-chloro-2-ethylsulfanyl-8-fluoro-5-methylbromanuidylpyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 169254893
Tert-butyl 12-chloro-16-ethylsulfonyl-13-fluoro-7-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate
CID 169255003
tert-butyl (2S)-4-(7-chloro-2-ethylsulfanyl-8-fluoro-5-methylbromanuidylpyrido[4,3-d]pyrimidin-4-yl)-3-prop-1-en-2-yl-2-prop-2-ynylpiperazine-1-carboxylate
CID 169255274
Tert-butyl 4-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-prop-2-enylpiperazine-1-carboxylate
CID 169255368
tert-butyl (6S,7S,8R)-12-chloro-6-ethyl-16-ethylsulfanyl-13-fluoro-8-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate
CID 169255555

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2R,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-ethenyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1S,2R,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-ethenyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 169315076) is tert-butyl (1S,2R,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-ethenyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1S,2R,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-ethenyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1S,2R,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-ethenyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is C=C[C@@H]1[C@@H]2CC[C@H](CN1c1nc(SCC)nc3c(F)c(Cl)nc(Br)c13)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1S,2R,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-ethenyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is BJUHEHDMVJPQML-UPJWGTAASA-N. The full InChI is InChI=1S/C22H26BrClFN5O2S/c1-6-12-13-9-8-11(30(13)21(31)32-22(3,4)5)10-29(12)19-14-16(26-20(28-19)33-7-2)15(25)18(24)27-17(14)23/h6,11-13H,1,7-10H2,2-5H3/t11-,12-,13+/m1/s1.
What are the key properties of tert-butyl (1S,2R,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-ethenyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1S,2R,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-ethenyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 558.91 g/mol, XLogP of 5.83, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,2R,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-ethenyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 169315076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).