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

C21H26BrClFN5O2S — CID 169255368

IUPACtert-butyl 4-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-prop-2-enylpiperazine-1-carboxylate
SMILESC=CCC1CN(C(=O)OC(C)(C)C)CCN1c1nc(SCC)nc2c(F)c(Cl)nc(Br)c12
InChIInChI=1S/C21H26BrClFN5O2S/c1-6-8-12-11-28(20(30)31-21(3,4)5)9-10-29(12)18-13-15(25-19(27-18)32-7-2)14(24)17(23)26-16(13)22/h6,12H,1,7-11H2,2-5H3
InChIKeyIZEXNBUPWNBBES-UHFFFAOYSA-N
MW546.89 g/mol
LogP5.69
Rot. Bonds5

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

tert-butyl 4-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-prop-2-enylpiperazine-1-carboxylate (PubChem CID 169255368) has the molecular formula C21H26BrClFN5O2S and a molecular weight of 546.89 g/mol. Its IUPAC name is tert-butyl 4-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-prop-2-enylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-prop-2-enylpiperazine-1-carboxylate
PubChem CID169255368
Molecular FormulaC21H26BrClFN5O2S
Molecular Weight546.89 g/mol
Exact Mass545.07
IUPAC Nametert-butyl 4-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-prop-2-enylpiperazine-1-carboxylate
SMILESC=CCC1CN(C(=O)OC(C)(C)C)CCN1c1nc(SCC)nc2c(F)c(Cl)nc(Br)c12
InChIInChI=1S/C21H26BrClFN5O2S/c1-6-8-12-11-28(20(30)31-21(3,4)5)9-10-29(12)18-13-15(25-19(27-18)32-7-2)14(24)17(23)26-16(13)22/h6,12H,1,7-11H2,2-5H3
InChIKeyIZEXNBUPWNBBES-UHFFFAOYSA-N
XLogP5.69
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.89
LogP ≤ 55.69
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 4-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-prop-2-enylpiperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3R)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
CID 154643969
tert-butyl (3S)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
CID 154644308
(S)-tert-Butyl 4-(7-chloro-8-fluoro-2-(methylthio)pyrido[4,3-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate
CID 154644323
Tert-butyl 4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
CID 154644489
Tert-butyl 4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 155211353
tert-butyl (2R)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-2-(isocyanomethyl)piperazine-1-carboxylate
CID 155630163
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
5-Bromo-4-(2-but-1-en-2-yl-2-ethylpiperazin-1-yl)-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine
CID 169254947
tert-butyl N-[5-(4-amino-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-5-yl)-2-ethylhex-5-enyl]-N-propylcarbamate
CID 169255198
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 (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
5-bromo-7-chloro-4-[(1S,2S,5R)-2-ethenyl-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine
CID 169255976

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-prop-2-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-prop-2-enylpiperazine-1-carboxylate (CID 169255368) is tert-butyl 4-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-prop-2-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-prop-2-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-prop-2-enylpiperazine-1-carboxylate is C=CCC1CN(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-prop-2-enylpiperazine-1-carboxylate?
The InChIKey is IZEXNBUPWNBBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrClFN5O2S/c1-6-8-12-11-28(20(30)31-21(3,4)5)9-10-29(12)18-13-15(25-19(27-18)32-7-2)14(24)17(23)26-16(13)22/h6,12H,1,7-11H2,2-5H3.
What are the key properties of tert-butyl 4-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-prop-2-enylpiperazine-1-carboxylate?
tert-butyl 4-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-prop-2-enylpiperazine-1-carboxylate has a molecular weight of 546.89 g/mol, XLogP of 5.69, 5 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-prop-2-enylpiperazine-1-carboxylate is sourced from PubChem (CID 169255368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).