ethyl 2-[5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)-2-(sulfanyloxymethyl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate;2-methylpropan-2-ol

C25H40N4O5S — CID 144908123

About ethyl 2-[5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)-2-(sulfanyloxymethyl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate;2-methylpropan-2-ol

ethyl 2-[5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)-2-(sulfanyloxymethyl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate;2-methylpropan-2-ol (PubChem CID 144908123) has the molecular formula C25H40N4O5S and a molecular weight of 508.69 g/mol. Its IUPAC name is ethyl 2-[5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)-2-(sulfanyloxymethyl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate;2-methylpropan-2-ol.

Molecular Properties

• Compound Name: ethyl 2-[5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)-2-(sulfanyloxymethyl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate;2-methylpropan-2-ol
• PubChem CID: 144908123
• Molecular Formula: C25H40N4O5S
• Molecular Weight: 508.69 g/mol
• Exact Mass: 508.27
• IUPAC Name: ethyl 2-[5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)-2-(sulfanyloxymethyl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate;2-methylpropan-2-ol
• SMILES: C=CCOC1(C)CCN(c2c(CC(=O)OCC)c(C)nc3cc(COS)nn23)CC1.CC(C)(C)O
• InChI: InChI=1S/C21H30N4O4S.C4H10O/c1-5-11-28-21(4)7-9-24(10-8-21)20-17(13-19(26)27-6-2)15(3)22-18-12-16(14-29-30)23-25(18)20;1-4(2,3)5/h5,12,30H,1,6-11,13-14H2,2-4H3;5H,1-3H3
• InChIKey: OIBJQJQHXCFHLV-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 98.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.69
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)-2-(sulfanyloxymethyl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate;2-methylpropan-2-ol?

The IUPAC name of ethyl 2-[5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)-2-(sulfanyloxymethyl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate;2-methylpropan-2-ol (CID 144908123) is ethyl 2-[5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)-2-(sulfanyloxymethyl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate;2-methylpropan-2-ol.

What is the SMILES notation for ethyl 2-[5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)-2-(sulfanyloxymethyl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate;2-methylpropan-2-ol?

The canonical SMILES for ethyl 2-[5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)-2-(sulfanyloxymethyl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate;2-methylpropan-2-ol is C=CCOC1(C)CCN(c2c(CC(=O)OCC)c(C)nc3cc(COS)nn23)CC1.CC(C)(C)O.

What is the InChIKey of ethyl 2-[5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)-2-(sulfanyloxymethyl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate;2-methylpropan-2-ol?

The InChIKey is OIBJQJQHXCFHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4S.C4H10O/c1-5-11-28-21(4)7-9-24(10-8-21)20-17(13-19(26)27-6-2)15(3)22-18-12-16(14-29-30)23-25(18)20;1-4(2,3)5/h5,12,30H,1,6-11,13-14H2,2-4H3;5H,1-3H3.

What are the key properties of ethyl 2-[5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)-2-(sulfanyloxymethyl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate;2-methylpropan-2-ol?

ethyl 2-[5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)-2-(sulfanyloxymethyl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate;2-methylpropan-2-ol has a molecular weight of 508.69 g/mol, XLogP of 3.84, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)-2-(sulfanyloxymethyl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate;2-methylpropan-2-ol is sourced from PubChem (CID 144908123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).