ethyl 3-[4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-1-yl]propanoate

C29H33N9O3 — CID 56944611

IUPACethyl 3-[4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-1-yl]propanoate
SMILESCCOC(=O)CCN1CCN(c2ccc(-c3nc(C4(c5ccc(-c6cnc(N)nc6)nc5)CCC4)no3)cn2)CC1
InChIInChI=1S/C29H33N9O3/c1-2-40-25(39)8-11-37-12-14-38(15-13-37)24-7-4-20(16-32-24)26-35-27(36-41-26)29(9-3-10-29)22-5-6-23(31-19-22)21-17-33-28(30)34-18-21/h4-7,16-19H,2-3,8-15H2,1H3,(H2,30,33,34)
InChIKeyWJGMEMSHWPGDNG-UHFFFAOYSA-N
MW555.64 g/mol
LogP3.11
Rot. Bonds9

About ethyl 3-[4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-1-yl]propanoate

ethyl 3-[4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-1-yl]propanoate (PubChem CID 56944611) has the molecular formula C29H33N9O3 and a molecular weight of 555.64 g/mol. Its IUPAC name is ethyl 3-[4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-1-yl]propanoate
PubChem CID56944611
Molecular FormulaC29H33N9O3
Molecular Weight555.64 g/mol
Exact Mass555.27
IUPAC Nameethyl 3-[4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-1-yl]propanoate
SMILESCCOC(=O)CCN1CCN(c2ccc(-c3nc(C4(c5ccc(-c6cnc(N)nc6)nc5)CCC4)no3)cn2)CC1
InChIInChI=1S/C29H33N9O3/c1-2-40-25(39)8-11-37-12-14-38(15-13-37)24-7-4-20(16-32-24)26-35-27(36-41-26)29(9-3-10-29)22-5-6-23(31-19-22)21-17-33-28(30)34-18-21/h4-7,16-19H,2-3,8-15H2,1H3,(H2,30,33,34)
InChIKeyWJGMEMSHWPGDNG-UHFFFAOYSA-N
XLogP3.11
TPSA149.28 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.64
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze ethyl 3-[4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-1-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-1-yl]propanoate?
The IUPAC name of ethyl 3-[4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-1-yl]propanoate (CID 56944611) is ethyl 3-[4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-1-yl]propanoate?
The canonical SMILES for ethyl 3-[4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-1-yl]propanoate is CCOC(=O)CCN1CCN(c2ccc(-c3nc(C4(c5ccc(-c6cnc(N)nc6)nc5)CCC4)no3)cn2)CC1.
What is the InChIKey of ethyl 3-[4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-1-yl]propanoate?
The InChIKey is WJGMEMSHWPGDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N9O3/c1-2-40-25(39)8-11-37-12-14-38(15-13-37)24-7-4-20(16-32-24)26-35-27(36-41-26)29(9-3-10-29)22-5-6-23(31-19-22)21-17-33-28(30)34-18-21/h4-7,16-19H,2-3,8-15H2,1H3,(H2,30,33,34).
What are the key properties of ethyl 3-[4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-1-yl]propanoate?
ethyl 3-[4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-1-yl]propanoate has a molecular weight of 555.64 g/mol, XLogP of 3.11, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-1-yl]propanoate is sourced from PubChem (CID 56944611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).