tert-butyl 4-[5-carbamoyl-3-(2-methylsulfanylpyrimidin-4-yl)pyrazol-1-yl]piperidine-1-carboxylate

C19H26N6O3S — CID 70873779

IUPACtert-butyl 4-[5-carbamoyl-3-(2-methylsulfanylpyrimidin-4-yl)pyrazol-1-yl]piperidine-1-carboxylate
SMILESCSc1nccc(-c2cc(C(N)=O)n(C3CCN(C(=O)OC(C)(C)C)CC3)n2)n1
InChIInChI=1S/C19H26N6O3S/c1-19(2,3)28-18(27)24-9-6-12(7-10-24)25-15(16(20)26)11-14(23-25)13-5-8-21-17(22-13)29-4/h5,8,11-12H,6-7,9-10H2,1-4H3,(H2,20,26)
InChIKeyYLVNBQVQMAWHLX-UHFFFAOYSA-N
MW418.52 g/mol
LogP2.73
Rot. Bonds4

About tert-butyl 4-[5-carbamoyl-3-(2-methylsulfanylpyrimidin-4-yl)pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[5-carbamoyl-3-(2-methylsulfanylpyrimidin-4-yl)pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 70873779) has the molecular formula C19H26N6O3S and a molecular weight of 418.52 g/mol. Its IUPAC name is tert-butyl 4-[5-carbamoyl-3-(2-methylsulfanylpyrimidin-4-yl)pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-carbamoyl-3-(2-methylsulfanylpyrimidin-4-yl)pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID70873779
Molecular FormulaC19H26N6O3S
Molecular Weight418.52 g/mol
Exact Mass418.18
IUPAC Nametert-butyl 4-[5-carbamoyl-3-(2-methylsulfanylpyrimidin-4-yl)pyrazol-1-yl]piperidine-1-carboxylate
SMILESCSc1nccc(-c2cc(C(N)=O)n(C3CCN(C(=O)OC(C)(C)C)CC3)n2)n1
InChIInChI=1S/C19H26N6O3S/c1-19(2,3)28-18(27)24-9-6-12(7-10-24)25-15(16(20)26)11-14(23-25)13-5-8-21-17(22-13)29-4/h5,8,11-12H,6-7,9-10H2,1-4H3,(H2,20,26)
InChIKeyYLVNBQVQMAWHLX-UHFFFAOYSA-N
XLogP2.73
TPSA116.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 4-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate
CID 24958508
tert-butyl 4-[2-(2-methylsulfanylpyrimidin-4-yl)acetyl]piperidine-1-carboxylate
CID 21036756
tert-butyl 4-(4-carbamoyl-2-pyridinyl)piperidine-1-carboxylate
CID 175285120
tert-butyl 4-[3-carbamoyl-5-(2-fluoro-4-pyridinyl)indazol-1-yl]piperidine-1-carboxylate
CID 175283411
[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]carbamic acid
CID 122651730
tert-butyl 2-(2-methylsulfanylpyrimidin-4-yl)-4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-1'-carboxylate
CID 163250225
tert-butyl 3-(4-amino-3-iodopyrazolo[4,3-c]pyridin-1-yl)pyrrolidine-1-carboxylate
CID 175458913
tert-butyl 4-(6-bromo-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)piperidine-1-carboxylate
CID 166644561
tert-butyl 4-(4-aminoimidazol-1-yl)piperidine-1-carboxylate
CID 18969335
tert-butyl 4-[2-(2-amino-4-pyridinyl)ethyl]piperidine-1-carboxylate
CID 66509368
tert-butyl 4-pyridin-2-ylpiperidine-1-carboxylate
CID 11108143
1-O-tert-butyl 4-O-methyl 4-(2-methylsulfanylpyrimidin-4-yl)piperidine-1,4-dicarboxylate
CID 175375186

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-carbamoyl-3-(2-methylsulfanylpyrimidin-4-yl)pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-carbamoyl-3-(2-methylsulfanylpyrimidin-4-yl)pyrazol-1-yl]piperidine-1-carboxylate (CID 70873779) is tert-butyl 4-[5-carbamoyl-3-(2-methylsulfanylpyrimidin-4-yl)pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-carbamoyl-3-(2-methylsulfanylpyrimidin-4-yl)pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-carbamoyl-3-(2-methylsulfanylpyrimidin-4-yl)pyrazol-1-yl]piperidine-1-carboxylate is CSc1nccc(-c2cc(C(N)=O)n(C3CCN(C(=O)OC(C)(C)C)CC3)n2)n1.
What is the InChIKey of tert-butyl 4-[5-carbamoyl-3-(2-methylsulfanylpyrimidin-4-yl)pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is YLVNBQVQMAWHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O3S/c1-19(2,3)28-18(27)24-9-6-12(7-10-24)25-15(16(20)26)11-14(23-25)13-5-8-21-17(22-13)29-4/h5,8,11-12H,6-7,9-10H2,1-4H3,(H2,20,26).
What are the key properties of tert-butyl 4-[5-carbamoyl-3-(2-methylsulfanylpyrimidin-4-yl)pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-carbamoyl-3-(2-methylsulfanylpyrimidin-4-yl)pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 418.52 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-carbamoyl-3-(2-methylsulfanylpyrimidin-4-yl)pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 70873779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).