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

C39H50N4O5 — CID 123865826

IUPACmethyl 2-[5-methyl-2-[3-(4-methyl-2-propan-2-yloxyphenyl)phenyl]-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(OC(C)(C)C)C(=O)OC)c(C)nc3cc(-c4cccc(-c5ccc(C)cc5OC(C)C)c4)nn23)CC1
InChIInChI=1S/C39H50N4O5/c1-11-21-46-39(9)17-19-42(20-18-39)36-34(35(37(44)45-10)48-38(6,7)8)27(5)40-33-24-31(41-43(33)36)29-14-12-13-28(23-29)30-16-15-26(4)22-32(30)47-25(2)3/h11-16,22-25,35H,1,17-21H2,2-10H3
InChIKeyYMBDICYHTXWJFJ-UHFFFAOYSA-N
MW654.85 g/mol
LogP8.06
Rot. Bonds11

About methyl 2-[5-methyl-2-[3-(4-methyl-2-propan-2-yloxyphenyl)phenyl]-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-[5-methyl-2-[3-(4-methyl-2-propan-2-yloxyphenyl)phenyl]-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 123865826) has the molecular formula C39H50N4O5 and a molecular weight of 654.85 g/mol. Its IUPAC name is methyl 2-[5-methyl-2-[3-(4-methyl-2-propan-2-yloxyphenyl)phenyl]-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 2-[5-methyl-2-[3-(4-methyl-2-propan-2-yloxyphenyl)phenyl]-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID123865826
Molecular FormulaC39H50N4O5
Molecular Weight654.85 g/mol
Exact Mass654.38
IUPAC Namemethyl 2-[5-methyl-2-[3-(4-methyl-2-propan-2-yloxyphenyl)phenyl]-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(OC(C)(C)C)C(=O)OC)c(C)nc3cc(-c4cccc(-c5ccc(C)cc5OC(C)C)c4)nn23)CC1
InChIInChI=1S/C39H50N4O5/c1-11-21-46-39(9)17-19-42(20-18-39)36-34(35(37(44)45-10)48-38(6,7)8)27(5)40-33-24-31(41-43(33)36)29-14-12-13-28(23-29)30-16-15-26(4)22-32(30)47-25(2)3/h11-16,22-25,35H,1,17-21H2,2-10H3
InChIKeyYMBDICYHTXWJFJ-UHFFFAOYSA-N
XLogP8.06
TPSA87.42 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.85
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 2-[5-methyl-2-[3-(4-methyl-2-propan-2-yloxyphenyl)phenyl]-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 2-[5-methyl-2-[3-(4-methyl-2-propan-2-yloxyphenyl)phenyl]-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-[5-methyl-2-[3-(4-methyl-2-propan-2-yloxyphenyl)phenyl]-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 123865826) is methyl 2-[5-methyl-2-[3-(4-methyl-2-propan-2-yloxyphenyl)phenyl]-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-[5-methyl-2-[3-(4-methyl-2-propan-2-yloxyphenyl)phenyl]-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-[5-methyl-2-[3-(4-methyl-2-propan-2-yloxyphenyl)phenyl]-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(-c5ccc(C)cc5OC(C)C)c4)nn23)CC1.
What is the InChIKey of methyl 2-[5-methyl-2-[3-(4-methyl-2-propan-2-yloxyphenyl)phenyl]-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 YMBDICYHTXWJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50N4O5/c1-11-21-46-39(9)17-19-42(20-18-39)36-34(35(37(44)45-10)48-38(6,7)8)27(5)40-33-24-31(41-43(33)36)29-14-12-13-28(23-29)30-16-15-26(4)22-32(30)47-25(2)3/h11-16,22-25,35H,1,17-21H2,2-10H3.
What are the key properties of methyl 2-[5-methyl-2-[3-(4-methyl-2-propan-2-yloxyphenyl)phenyl]-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-[5-methyl-2-[3-(4-methyl-2-propan-2-yloxyphenyl)phenyl]-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 654.85 g/mol, XLogP of 8.06, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-methyl-2-[3-(4-methyl-2-propan-2-yloxyphenyl)phenyl]-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 123865826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).