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

C34H47N5O4 — CID 118325722

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

ethyl 2-[5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)-2-[(2-prop-2-enylanilino)methyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 118325722) has the molecular formula C34H47N5O4 and a molecular weight of 589.78 g/mol. Its IUPAC name is ethyl 2-[5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)-2-[(2-prop-2-enylanilino)methyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)-2-[(2-prop-2-enylanilino)methyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 118325722
• Molecular Formula: C34H47N5O4
• Molecular Weight: 589.78 g/mol
• Exact Mass: 589.36
• IUPAC Name: ethyl 2-[5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)-2-[(2-prop-2-enylanilino)methyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: C=CCOC1(C)CCN(c2c(C(OC(C)(C)C)C(=O)OCC)c(C)nc3cc(CNc4ccccc4CC=C)nn23)CC1
• InChI: InChI=1S/C34H47N5O4/c1-9-14-25-15-12-13-16-27(25)35-23-26-22-28-36-24(4)29(30(32(40)41-11-3)43-33(5,6)7)31(39(28)37-26)38-19-17-34(8,18-20-38)42-21-10-2/h9-10,12-13,15-16,22,30,35H,1-2,11,14,17-21,23H2,3-8H3
• InChIKey: UDVRKXLOJMTBIO-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 90.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.78
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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-[(2-prop-2-enylanilino)methyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of ethyl 2-[5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)-2-[(2-prop-2-enylanilino)methyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 118325722) is ethyl 2-[5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)-2-[(2-prop-2-enylanilino)methyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

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

The canonical SMILES for ethyl 2-[5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)-2-[(2-prop-2-enylanilino)methyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is C=CCOC1(C)CCN(c2c(C(OC(C)(C)C)C(=O)OCC)c(C)nc3cc(CNc4ccccc4CC=C)nn23)CC1.

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

The InChIKey is UDVRKXLOJMTBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47N5O4/c1-9-14-25-15-12-13-16-27(25)35-23-26-22-28-36-24(4)29(30(32(40)41-11-3)43-33(5,6)7)31(39(28)37-26)38-19-17-34(8,18-20-38)42-21-10-2/h9-10,12-13,15-16,22,30,35H,1-2,11,14,17-21,23H2,3-8H3.

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

ethyl 2-[5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)-2-[(2-prop-2-enylanilino)methyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 589.78 g/mol, XLogP of 6.36, 13 rotatable bonds, 1 hydrogen bond donors, and 9 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-[(2-prop-2-enylanilino)methyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 118325722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).