methyl 2-[2-[3-[2-fluoro-6-[(2S)-pent-4-en-2-yl]oxyphenyl]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

C40H49FN4O5 — CID 90041396

About methyl 2-[2-[3-[2-fluoro-6-[(2S)-pent-4-en-2-yl]oxyphenyl]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

methyl 2-[2-[3-[2-fluoro-6-[(2S)-pent-4-en-2-yl]oxyphenyl]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 90041396) has the molecular formula C40H49FN4O5 and a molecular weight of 684.85 g/mol. Its IUPAC name is methyl 2-[2-[3-[2-fluoro-6-[(2S)-pent-4-en-2-yl]oxyphenyl]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: methyl 2-[2-[3-[2-fluoro-6-[(2S)-pent-4-en-2-yl]oxyphenyl]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: 90041396
• Molecular Formula: C40H49FN4O5
• Molecular Weight: 684.85 g/mol
• Exact Mass: 684.37
• IUPAC Name: methyl 2-[2-[3-[2-fluoro-6-[(2S)-pent-4-en-2-yl]oxyphenyl]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(OC(C)(C)C)C(=O)OC)c(C)nc3cc(-c4cccc(-c5c(F)cccc5O[C@@H](C)CC=C)c4)nn23)CC1
• InChI: InChI=1S/C40H49FN4O5/c1-10-14-26(3)49-32-18-13-17-30(41)35(32)29-16-12-15-28(24-29)31-25-33-42-27(4)34(36(38(46)47-9)50-39(5,6)7)37(45(33)43-31)44-21-19-40(8,20-22-44)48-23-11-2/h10-13,15-18,24-26,36H,1-2,14,19-23H2,3-9H3/t26-,36?/m0/s1
• InChIKey: IZDOKKXHEIDYMN-FDLYHPRCSA-N
• XLogP: 8.44
• TPSA: 87.42 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.85
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	0
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 methyl 2-[2-[3-[2-fluoro-6-[(2S)-pent-4-en-2-yl]oxyphenyl]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 methyl 2-[2-[3-[2-fluoro-6-[(2S)-pent-4-en-2-yl]oxyphenyl]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 90041396) is methyl 2-[2-[3-[2-fluoro-6-[(2S)-pent-4-en-2-yl]oxyphenyl]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 methyl 2-[2-[3-[2-fluoro-6-[(2S)-pent-4-en-2-yl]oxyphenyl]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 methyl 2-[2-[3-[2-fluoro-6-[(2S)-pent-4-en-2-yl]oxyphenyl]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(OC(C)(C)C)C(=O)OC)c(C)nc3cc(-c4cccc(-c5c(F)cccc5O[C@@H](C)CC=C)c4)nn23)CC1.

What is the InChIKey of methyl 2-[2-[3-[2-fluoro-6-[(2S)-pent-4-en-2-yl]oxyphenyl]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 IZDOKKXHEIDYMN-FDLYHPRCSA-N. The full InChI is InChI=1S/C40H49FN4O5/c1-10-14-26(3)49-32-18-13-17-30(41)35(32)29-16-12-15-28(24-29)31-25-33-42-27(4)34(36(38(46)47-9)50-39(5,6)7)37(45(33)43-31)44-21-19-40(8,20-22-44)48-23-11-2/h10-13,15-18,24-26,36H,1-2,14,19-23H2,3-9H3/t26-,36?/m0/s1.

What are the key properties of methyl 2-[2-[3-[2-fluoro-6-[(2S)-pent-4-en-2-yl]oxyphenyl]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?

methyl 2-[2-[3-[2-fluoro-6-[(2S)-pent-4-en-2-yl]oxyphenyl]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 684.85 g/mol, XLogP of 8.44, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[3-[2-fluoro-6-[(2S)-pent-4-en-2-yl]oxyphenyl]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 90041396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).