tert-butyl (3S)-4-(8-chloro-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)-3-methylpiperazine-1-carboxylate

C16H23ClN6O2S — CID 140783558

IUPACtert-butyl (3S)-4-(8-chloro-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)-3-methylpiperazine-1-carboxylate
SMILESCSc1nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)n2ncc(Cl)c2n1
InChIInChI=1S/C16H23ClN6O2S/c1-10-9-21(15(24)25-16(2,3)4)6-7-22(10)14-20-13(26-5)19-12-11(17)8-18-23(12)14/h8,10H,6-7,9H2,1-5H3/t10-/m0/s1
InChIKeyWJLUYANWPLLOFY-JTQLQIEISA-N
MW398.92 g/mol
LogP2.95
Rot. Bonds2

About tert-butyl (3S)-4-(8-chloro-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)-3-methylpiperazine-1-carboxylate

tert-butyl (3S)-4-(8-chloro-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)-3-methylpiperazine-1-carboxylate (PubChem CID 140783558) has the molecular formula C16H23ClN6O2S and a molecular weight of 398.92 g/mol. Its IUPAC name is tert-butyl (3S)-4-(8-chloro-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-(8-chloro-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)-3-methylpiperazine-1-carboxylate
PubChem CID140783558
Molecular FormulaC16H23ClN6O2S
Molecular Weight398.92 g/mol
Exact Mass398.13
IUPAC Nametert-butyl (3S)-4-(8-chloro-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)-3-methylpiperazine-1-carboxylate
SMILESCSc1nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)n2ncc(Cl)c2n1
InChIInChI=1S/C16H23ClN6O2S/c1-10-9-21(15(24)25-16(2,3)4)6-7-22(10)14-20-13(26-5)19-12-11(17)8-18-23(12)14/h8,10H,6-7,9H2,1-5H3/t10-/m0/s1
InChIKeyWJLUYANWPLLOFY-JTQLQIEISA-N
XLogP2.95
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.92
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl (3S)-4-(8-chloro-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)-3-methylpiperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3S)-4-(8-chloro-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-4-yl)-3-ethylpiperazine-1-carboxylate
CID 140783560
tert-butyl 4-(3,5-dichlorophenyl)-3-methylpiperazine-1-carboxylate
CID 166075296
tert-butyl (3S)-4-(2-amino-6-chloropyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
CID 141408813
tert-butyl (3S)-4-(5-chloro-4-methylsulfonylpyrimidin-2-yl)-3-methylpiperazine-1-carboxylate
CID 163367790
ethyl 4-methyl-6-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carboxylate
CID 168654694
tert-butyl 4-(4-amino-1-methylpyrazol-5-yl)-3-methylpiperazine-1-carboxylate
CID 89456401
tert-butyl (3S)-3-methyl-4-pyrimidin-2-ylpiperazine-1-carboxylate
CID 95247753
tert-butyl (3R)-4-(2-chloro-6-methoxycarbonyl-3-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 178182430
tert-butyl (3S)-3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate
CID 66569909
tert-butyl (3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carboxylate
CID 150433526
tert-butyl 4-(3-fluorophenyl)-3-methylpiperazine-1-carboxylate
CID 166723804
tert-butyl (3R)-3-(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanylpiperidine-1-carboxylate
CID 97031839

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-(8-chloro-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-(8-chloro-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)-3-methylpiperazine-1-carboxylate (CID 140783558) is tert-butyl (3S)-4-(8-chloro-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-(8-chloro-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-(8-chloro-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)-3-methylpiperazine-1-carboxylate is CSc1nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)n2ncc(Cl)c2n1.
What is the InChIKey of tert-butyl (3S)-4-(8-chloro-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)-3-methylpiperazine-1-carboxylate?
The InChIKey is WJLUYANWPLLOFY-JTQLQIEISA-N. The full InChI is InChI=1S/C16H23ClN6O2S/c1-10-9-21(15(24)25-16(2,3)4)6-7-22(10)14-20-13(26-5)19-12-11(17)8-18-23(12)14/h8,10H,6-7,9H2,1-5H3/t10-/m0/s1.
What are the key properties of tert-butyl (3S)-4-(8-chloro-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-(8-chloro-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)-3-methylpiperazine-1-carboxylate has a molecular weight of 398.92 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-(8-chloro-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 140783558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).