ethyl (2S)-2-[2-[[4-[2-(hydroxymethyl)phenyl]triazol-1-yl]methyl]-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

C34H45N7O5 — CID 118318749

IUPACethyl (2S)-2-[2-[[4-[2-(hydroxymethyl)phenyl]triazol-1-yl]methyl]-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)OCC)c(C)nc3cc(Cn4cc(-c5ccccc5CO)nn4)nn23)CC1
InChIInChI=1S/C34H45N7O5/c1-8-18-45-34(7)14-16-39(17-15-34)31-29(30(32(43)44-9-2)46-33(4,5)6)23(3)35-28-19-25(37-41(28)31)20-40-21-27(36-38-40)26-13-11-10-12-24(26)22-42/h8,10-13,19,21,30,42H,1,9,14-18,20,22H2,2-7H3/t30-/m0/s1
InChIKeyAZEWNCDPRSDAIB-PMERELPUSA-N
MW631.78 g/mol
LogP4.82
Rot. Bonds12

About ethyl (2S)-2-[2-[[4-[2-(hydroxymethyl)phenyl]triazol-1-yl]methyl]-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-[[4-[2-(hydroxymethyl)phenyl]triazol-1-yl]methyl]-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 118318749) has the molecular formula C34H45N7O5 and a molecular weight of 631.78 g/mol. Its IUPAC name is ethyl (2S)-2-[2-[[4-[2-(hydroxymethyl)phenyl]triazol-1-yl]methyl]-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 Nameethyl (2S)-2-[2-[[4-[2-(hydroxymethyl)phenyl]triazol-1-yl]methyl]-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 CID118318749
Molecular FormulaC34H45N7O5
Molecular Weight631.78 g/mol
Exact Mass631.35
IUPAC Nameethyl (2S)-2-[2-[[4-[2-(hydroxymethyl)phenyl]triazol-1-yl]methyl]-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)OCC)c(C)nc3cc(Cn4cc(-c5ccccc5CO)nn4)nn23)CC1
InChIInChI=1S/C34H45N7O5/c1-8-18-45-34(7)14-16-39(17-15-34)31-29(30(32(43)44-9-2)46-33(4,5)6)23(3)35-28-19-25(37-41(28)31)20-40-21-27(36-38-40)26-13-11-10-12-24(26)22-42/h8,10-13,19,21,30,42H,1,9,14-18,20,22H2,2-7H3/t30-/m0/s1
InChIKeyAZEWNCDPRSDAIB-PMERELPUSA-N
XLogP4.82
TPSA129.13 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.78
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze ethyl (2S)-2-[2-[[4-[2-(hydroxymethyl)phenyl]triazol-1-yl]methyl]-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 ethyl (2S)-2-[2-[[4-[2-(hydroxymethyl)phenyl]triazol-1-yl]methyl]-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-[[4-[2-(hydroxymethyl)phenyl]triazol-1-yl]methyl]-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 118318749) is ethyl (2S)-2-[2-[[4-[2-(hydroxymethyl)phenyl]triazol-1-yl]methyl]-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-[[4-[2-(hydroxymethyl)phenyl]triazol-1-yl]methyl]-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-[[4-[2-(hydroxymethyl)phenyl]triazol-1-yl]methyl]-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(Cn4cc(-c5ccccc5CO)nn4)nn23)CC1.
What is the InChIKey of ethyl (2S)-2-[2-[[4-[2-(hydroxymethyl)phenyl]triazol-1-yl]methyl]-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 AZEWNCDPRSDAIB-PMERELPUSA-N. The full InChI is InChI=1S/C34H45N7O5/c1-8-18-45-34(7)14-16-39(17-15-34)31-29(30(32(43)44-9-2)46-33(4,5)6)23(3)35-28-19-25(37-41(28)31)20-40-21-27(36-38-40)26-13-11-10-12-24(26)22-42/h8,10-13,19,21,30,42H,1,9,14-18,20,22H2,2-7H3/t30-/m0/s1.
What are the key properties of ethyl (2S)-2-[2-[[4-[2-(hydroxymethyl)phenyl]triazol-1-yl]methyl]-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-[[4-[2-(hydroxymethyl)phenyl]triazol-1-yl]methyl]-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 631.78 g/mol, XLogP of 4.82, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[2-[[4-[2-(hydroxymethyl)phenyl]triazol-1-yl]methyl]-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 118318749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).