ethyl (2S)-2-[2-[3-(2-hydroxy-4-methylphenyl)phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C37H46N4O5 — CID 118334720

About ethyl (2S)-2-[2-[3-(2-hydroxy-4-methylphenyl)phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

ethyl (2S)-2-[2-[3-(2-hydroxy-4-methylphenyl)phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 118334720) has the molecular formula C37H46N4O5 and a molecular weight of 626.80 g/mol. Its IUPAC name is ethyl (2S)-2-[2-[3-(2-hydroxy-4-methylphenyl)phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[2-[3-(2-hydroxy-4-methylphenyl)phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 118334720
• Molecular Formula: C37H46N4O5
• Molecular Weight: 626.80 g/mol
• Exact Mass: 626.35
• IUPAC Name: ethyl (2S)-2-[2-[3-(2-hydroxy-4-methylphenyl)phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: C=CCOC1(C)CCN(c2c([C@H](OC(C)(C)C)C(=O)OCC)c(C)nc3cc(-c4cccc(-c5ccc(C)cc5O)c4)nn23)CC1
• InChI: InChI=1S/C37H46N4O5/c1-9-20-45-37(8)16-18-40(19-17-37)34-32(33(35(43)44-10-2)46-36(5,6)7)25(4)38-31-23-29(39-41(31)34)27-13-11-12-26(22-27)28-15-14-24(3)21-30(28)42/h9,11-15,21-23,33,42H,1,10,16-20H2,2-8H3/t33-/m0/s1
• InChIKey: BVNSGIUECTXGSD-XIFFEERXSA-N
• XLogP: 7.37
• TPSA: 98.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.80
LogP ≤ 5	7.37
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 (2S)-2-[2-[3-(2-hydroxy-4-methylphenyl)phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of ethyl (2S)-2-[2-[3-(2-hydroxy-4-methylphenyl)phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 118334720) is ethyl (2S)-2-[2-[3-(2-hydroxy-4-methylphenyl)phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for ethyl (2S)-2-[2-[3-(2-hydroxy-4-methylphenyl)phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for ethyl (2S)-2-[2-[3-(2-hydroxy-4-methylphenyl)phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is C=CCOC1(C)CCN(c2c([C@H](OC(C)(C)C)C(=O)OCC)c(C)nc3cc(-c4cccc(-c5ccc(C)cc5O)c4)nn23)CC1.

What is the InChIKey of ethyl (2S)-2-[2-[3-(2-hydroxy-4-methylphenyl)phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is BVNSGIUECTXGSD-XIFFEERXSA-N. The full InChI is InChI=1S/C37H46N4O5/c1-9-20-45-37(8)16-18-40(19-17-37)34-32(33(35(43)44-10-2)46-36(5,6)7)25(4)38-31-23-29(39-41(31)34)27-13-11-12-26(22-27)28-15-14-24(3)21-30(28)42/h9,11-15,21-23,33,42H,1,10,16-20H2,2-8H3/t33-/m0/s1.

What are the key properties of ethyl (2S)-2-[2-[3-(2-hydroxy-4-methylphenyl)phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

ethyl (2S)-2-[2-[3-(2-hydroxy-4-methylphenyl)phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 626.80 g/mol, XLogP of 7.37, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[2-[3-(2-hydroxy-4-methylphenyl)phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 118334720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).