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

C29H40N8O2S2 — CID 157052045

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

tert-butyl 3-(7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;7-methylsulfanyl-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidine (PubChem CID 157052045) has the molecular formula C29H40N8O2S2 and a molecular weight of 596.83 g/mol. Its IUPAC name is tert-butyl 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 Name: tert-butyl 3-(7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;7-methylsulfanyl-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidine
• PubChem CID: 157052045
• Molecular Formula: C29H40N8O2S2
• Molecular Weight: 596.83 g/mol
• Exact Mass: 596.27
• IUPAC Name: tert-butyl 3-(7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;7-methylsulfanyl-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidine
• SMILES: CSc1cc(C2CCCN(C(=O)OC(C)(C)C)C2)nc2ccnn12.CSc1cc(C2CCCNC2)nc2ccnn12
• InChI: InChI=1S/C17H24N4O2S.C12H16N4S/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;1-17-12-7-10(9-3-2-5-13-8-9)15-11-4-6-14-16(11)12/h7-8,10,12H,5-6,9,11H2,1-4H3;4,6-7,9,13H,2-3,5,8H2,1H3
• InChIKey: AAHZKKFJBDEFDF-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 101.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	596.83
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 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 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) is tert-butyl 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 tert-butyl 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 tert-butyl 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)OC(C)(C)C)C2)nc2ccnn12.CSc1cc(C2CCCNC2)nc2ccnn12.

What is the InChIKey of tert-butyl 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 AAHZKKFJBDEFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2S.C12H16N4S/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;1-17-12-7-10(9-3-2-5-13-8-9)15-11-4-6-14-16(11)12/h7-8,10,12H,5-6,9,11H2,1-4H3;4,6-7,9,13H,2-3,5,8H2,1H3.

What are the key properties of tert-butyl 3-(7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;7-methylsulfanyl-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidine?

tert-butyl 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 596.83 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 11 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;7-methylsulfanyl-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 157052045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).