tert-butyl 3-(7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;5-cyclohexyl-7-methylsulfanylpyrazolo[1,5-a]pyrimidine

C30H41N7O2S2 — CID 158331380

IUPACtert-butyl 3-(7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;5-cyclohexyl-7-methylsulfanylpyrazolo[1,5-a]pyrimidine
SMILESCSc1cc(C2CCCCC2)nc2ccnn12.CSc1cc(C2CCCN(C(=O)OC(C)(C)C)C2)nc2ccnn12
InChIInChI=1S/C17H24N4O2S.C13H17N3S/c1-17(2,3)23-16(22)20-9-5-6-12(11-20)13-10-15(24-4)21-14(19-13)7-8-18-21;1-17-13-9-11(10-5-3-2-4-6-10)15-12-7-8-14-16(12)13/h7-8,10,12H,5-6,9,11H2,1-4H3;7-10H,2-6H2,1H3
InChIKeyGQAZOCDZTBWNFE-UHFFFAOYSA-N
MW595.84 g/mol
LogP7.06
Rot. Bonds4

About tert-butyl 3-(7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;5-cyclohexyl-7-methylsulfanylpyrazolo[1,5-a]pyrimidine

tert-butyl 3-(7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;5-cyclohexyl-7-methylsulfanylpyrazolo[1,5-a]pyrimidine (PubChem CID 158331380) has the molecular formula C30H41N7O2S2 and a molecular weight of 595.84 g/mol. Its IUPAC name is tert-butyl 3-(7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;5-cyclohexyl-7-methylsulfanylpyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Nametert-butyl 3-(7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;5-cyclohexyl-7-methylsulfanylpyrazolo[1,5-a]pyrimidine
PubChem CID158331380
Molecular FormulaC30H41N7O2S2
Molecular Weight595.84 g/mol
Exact Mass595.28
IUPAC Nametert-butyl 3-(7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;5-cyclohexyl-7-methylsulfanylpyrazolo[1,5-a]pyrimidine
SMILESCSc1cc(C2CCCCC2)nc2ccnn12.CSc1cc(C2CCCN(C(=O)OC(C)(C)C)C2)nc2ccnn12
InChIInChI=1S/C17H24N4O2S.C13H17N3S/c1-17(2,3)23-16(22)20-9-5-6-12(11-20)13-10-15(24-4)21-14(19-13)7-8-18-21;1-17-13-9-11(10-5-3-2-4-6-10)15-12-7-8-14-16(12)13/h7-8,10,12H,5-6,9,11H2,1-4H3;7-10H,2-6H2,1H3
InChIKeyGQAZOCDZTBWNFE-UHFFFAOYSA-N
XLogP7.06
TPSA89.92 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.84
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Launch Full Analysis

Related Compounds

tert-butyl 3-(7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;7-methylsulfanyl-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidine
CID 157052045
tert-butyl (3S)-3-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate
CID 124518617
tert-butyl 3-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 3-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate
CID 160997114
tert-butyl 3-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidine-1-carboxylate
CID 86664785
benzyl 3-(7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;7-methylsulfanyl-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidine
CID 157155661
tert-butyl 3-pyrazolo[1,5-a]pyrimidin-7-ylpiperidine-1-carboxylate
CID 139481930
benzyl 3-(3-formyl-7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;benzyl 3-(7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate
CID 159093195
tert-butyl (3S)-3-(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)piperidine-1-carboxylate
CID 137137137
tert-butyl (3R)-3-(6-chloro-2-methylpyrimidin-4-yl)piperidine-1-carboxylate
CID 95970009
tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-1-carboxylate
CID 67494768
tert-butyl 3-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidine-1-carboxylate;tert-butyl 3-(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidine-1-carboxylate
CID 159922553
7-methylsulfanyl-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidine
CID 160529095

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;5-cyclohexyl-7-methylsulfanylpyrazolo[1,5-a]pyrimidine?
The IUPAC name of tert-butyl 3-(7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;5-cyclohexyl-7-methylsulfanylpyrazolo[1,5-a]pyrimidine (CID 158331380) is tert-butyl 3-(7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;5-cyclohexyl-7-methylsulfanylpyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for tert-butyl 3-(7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;5-cyclohexyl-7-methylsulfanylpyrazolo[1,5-a]pyrimidine?
The canonical SMILES for tert-butyl 3-(7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;5-cyclohexyl-7-methylsulfanylpyrazolo[1,5-a]pyrimidine is CSc1cc(C2CCCCC2)nc2ccnn12.CSc1cc(C2CCCN(C(=O)OC(C)(C)C)C2)nc2ccnn12.
What is the InChIKey of tert-butyl 3-(7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;5-cyclohexyl-7-methylsulfanylpyrazolo[1,5-a]pyrimidine?
The InChIKey is GQAZOCDZTBWNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2S.C13H17N3S/c1-17(2,3)23-16(22)20-9-5-6-12(11-20)13-10-15(24-4)21-14(19-13)7-8-18-21;1-17-13-9-11(10-5-3-2-4-6-10)15-12-7-8-14-16(12)13/h7-8,10,12H,5-6,9,11H2,1-4H3;7-10H,2-6H2,1H3.
What are the key properties of tert-butyl 3-(7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;5-cyclohexyl-7-methylsulfanylpyrazolo[1,5-a]pyrimidine?
tert-butyl 3-(7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;5-cyclohexyl-7-methylsulfanylpyrazolo[1,5-a]pyrimidine has a molecular weight of 595.84 g/mol, XLogP of 7.06, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;5-cyclohexyl-7-methylsulfanylpyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 158331380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).