methyl (2S)-2-[2-[3-[5-fluoro-2-[(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 86710799

IUPACmethyl (2S)-2-[2-[3-[5-fluoro-2-[(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
SMILESC=CCOC1(C)CCN(c2c([C@H](OC(C)(C)C)C(=O)OC)c(C)nc3cc(-c4cccc(-c5cc(F)ccc5O[C@@H](C)CC=C)c4)nn23)CC1
InChIInChI=1S/C40H49FN4O5/c1-10-13-26(3)49-33-17-16-30(41)24-31(33)28-14-12-15-29(23-28)32-25-34-42-27(4)35(36(38(46)47-9)50-39(5,6)7)37(45(34)43-32)44-20-18-40(8,19-21-44)48-22-11-2/h10-12,14-17,23-26,36H,1-2,13,18-22H2,3-9H3/t26-,36-/m0/s1
InChIKeyBTUBUMZWCYJDEK-HOYUZMNJSA-N
MW684.85 g/mol
LogP8.44
Rot. Bonds13

About methyl (2S)-2-[2-[3-[5-fluoro-2-[(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 (2S)-2-[2-[3-[5-fluoro-2-[(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 86710799) has the molecular formula C40H49FN4O5 and a molecular weight of 684.85 g/mol. Its IUPAC name is methyl (2S)-2-[2-[3-[5-fluoro-2-[(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 Namemethyl (2S)-2-[2-[3-[5-fluoro-2-[(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 CID86710799
Molecular FormulaC40H49FN4O5
Molecular Weight684.85 g/mol
Exact Mass684.37
IUPAC Namemethyl (2S)-2-[2-[3-[5-fluoro-2-[(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
SMILESC=CCOC1(C)CCN(c2c([C@H](OC(C)(C)C)C(=O)OC)c(C)nc3cc(-c4cccc(-c5cc(F)ccc5O[C@@H](C)CC=C)c4)nn23)CC1
InChIInChI=1S/C40H49FN4O5/c1-10-13-26(3)49-33-17-16-30(41)24-31(33)28-14-12-15-29(23-28)32-25-34-42-27(4)35(36(38(46)47-9)50-39(5,6)7)37(45(34)43-32)44-20-18-40(8,19-21-44)48-22-11-2/h10-12,14-17,23-26,36H,1-2,13,18-22H2,3-9H3/t26-,36-/m0/s1
InChIKeyBTUBUMZWCYJDEK-HOYUZMNJSA-N
XLogP8.44
TPSA87.42 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.85
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[2-[3-[5-fluoro-2-[(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[2-[3-[5-fluoro-2-[(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 (2S)-2-[2-[3-[5-fluoro-2-[(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 86710799) is methyl (2S)-2-[2-[3-[5-fluoro-2-[(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 (2S)-2-[2-[3-[5-fluoro-2-[(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 (2S)-2-[2-[3-[5-fluoro-2-[(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@H](OC(C)(C)C)C(=O)OC)c(C)nc3cc(-c4cccc(-c5cc(F)ccc5O[C@@H](C)CC=C)c4)nn23)CC1.
What is the InChIKey of methyl (2S)-2-[2-[3-[5-fluoro-2-[(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 BTUBUMZWCYJDEK-HOYUZMNJSA-N. The full InChI is InChI=1S/C40H49FN4O5/c1-10-13-26(3)49-33-17-16-30(41)24-31(33)28-14-12-15-29(23-28)32-25-34-42-27(4)35(36(38(46)47-9)50-39(5,6)7)37(45(34)43-32)44-20-18-40(8,19-21-44)48-22-11-2/h10-12,14-17,23-26,36H,1-2,13,18-22H2,3-9H3/t26-,36-/m0/s1.
What are the key properties of methyl (2S)-2-[2-[3-[5-fluoro-2-[(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 (2S)-2-[2-[3-[5-fluoro-2-[(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 (2S)-2-[2-[3-[5-fluoro-2-[(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 86710799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).