benzyl 3-(7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;7-methylsulfanyl-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidine

C32H38N8O2S2 — CID 157155661

IUPACbenzyl 3-(7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;7-methylsulfanyl-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidine
SMILESCSc1cc(C2CCCN(C(=O)OCc3ccccc3)C2)nc2ccnn12.CSc1cc(C2CCCNC2)nc2ccnn12
InChIInChI=1S/C20H22N4O2S.C12H16N4S/c1-27-19-12-17(22-18-9-10-21-24(18)19)16-8-5-11-23(13-16)20(25)26-14-15-6-3-2-4-7-15;1-17-12-7-10(9-3-2-5-13-8-9)15-11-4-6-14-16(11)12/h2-4,6-7,9-10,12,16H,5,8,11,13-14H2,1H3;4,6-7,9,13H,2-3,5,8H2,1H3
InChIKeyALTUCYSZRANCKW-UHFFFAOYSA-N
MW630.84 g/mol
LogP5.89
Rot. Bonds6

About benzyl 3-(7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;7-methylsulfanyl-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidine

benzyl 3-(7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;7-methylsulfanyl-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidine (PubChem CID 157155661) has the molecular formula C32H38N8O2S2 and a molecular weight of 630.84 g/mol. Its IUPAC name is benzyl 3-(7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;7-methylsulfanyl-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Namebenzyl 3-(7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;7-methylsulfanyl-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidine
PubChem CID157155661
Molecular FormulaC32H38N8O2S2
Molecular Weight630.84 g/mol
Exact Mass630.26
IUPAC Namebenzyl 3-(7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;7-methylsulfanyl-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidine
SMILESCSc1cc(C2CCCN(C(=O)OCc3ccccc3)C2)nc2ccnn12.CSc1cc(C2CCCNC2)nc2ccnn12
InChIInChI=1S/C20H22N4O2S.C12H16N4S/c1-27-19-12-17(22-18-9-10-21-24(18)19)16-8-5-11-23(13-16)20(25)26-14-15-6-3-2-4-7-15;1-17-12-7-10(9-3-2-5-13-8-9)15-11-4-6-14-16(11)12/h2-4,6-7,9-10,12,16H,5,8,11,13-14H2,1H3;4,6-7,9,13H,2-3,5,8H2,1H3
InChIKeyALTUCYSZRANCKW-UHFFFAOYSA-N
XLogP5.89
TPSA101.95 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500630.84
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze benzyl 3-(7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;7-methylsulfanyl-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidine with MolForge

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Related Compounds

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
7-methylsulfanyl-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidine
CID 160529095
benzyl 3-(7-amino-3-cyclopropylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate
CID 23539625
benzyl 3-(6-cyano-2-pyridinyl)piperidine-1-carboxylate
CID 70918816
benzyl (3S)-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate
CID 143163526
benzyl 3-methylpiperidine-1-carboxylate;ethane
CID 144599174
benzyl 3-[7-methylsulfinyl-3-[(E)-2-phenylethenyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
CID 58972420
benzyl 3-(1,3,4-oxadiazol-2-yl)piperidine-1-carboxylate
CID 171373542
tert-butyl (3S)-3-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate
CID 124518617
benzyl 3-(4-methoxyphenyl)azepane-1-carboxylate
CID 121147148
benzyl (3S)-3-acetylpiperidine-1-carboxylate
CID 86330253
benzyl (1R,7S)-8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate
CID 89171157

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;7-methylsulfanyl-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidine?
The IUPAC name of 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) is benzyl 3-(7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;7-methylsulfanyl-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for benzyl 3-(7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;7-methylsulfanyl-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidine?
The canonical SMILES for benzyl 3-(7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;7-methylsulfanyl-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidine is CSc1cc(C2CCCN(C(=O)OCc3ccccc3)C2)nc2ccnn12.CSc1cc(C2CCCNC2)nc2ccnn12.
What is the InChIKey of benzyl 3-(7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;7-methylsulfanyl-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidine?
The InChIKey is ALTUCYSZRANCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S.C12H16N4S/c1-27-19-12-17(22-18-9-10-21-24(18)19)16-8-5-11-23(13-16)20(25)26-14-15-6-3-2-4-7-15;1-17-12-7-10(9-3-2-5-13-8-9)15-11-4-6-14-16(11)12/h2-4,6-7,9-10,12,16H,5,8,11,13-14H2,1H3;4,6-7,9,13H,2-3,5,8H2,1H3.
What are the key properties of benzyl 3-(7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;7-methylsulfanyl-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidine?
benzyl 3-(7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;7-methylsulfanyl-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidine has a molecular weight of 630.84 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;7-methylsulfanyl-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 157155661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).