1-[6-[5-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]propyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]-3-[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea

C39H42N12O6 — CID 169161764

IUPAC1-[6-[5-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]propyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]-3-[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea
SMILESCc1cc(NC(=O)Nc2cnc3ccnn3c2C2CCCO2)cnc1-c1noc(CCCN2CCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)n1
InChIInChI=1S/C39H42N12O6/c1-23-18-25(43-39(55)44-28-21-40-31-10-11-42-51(31)35(28)30-4-3-17-56-30)20-41-34(23)36-46-33(57-47-36)5-2-12-48-13-15-49(16-14-48)26-6-7-27-24(19-26)22-50(38(27)54)29-8-9-32(52)45-37(29)53/h6-7,10-11,18-21,29-30H,2-5,8-9,12-17,22H2,1H3,(H2,43,44,55)(H,45,52,53)
InChIKeyKRGBSQMWLXPZFU-UHFFFAOYSA-N
MW774.84 g/mol
LogP3.49
Rot. Bonds10

About 1-[6-[5-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]propyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]-3-[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea

1-[6-[5-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]propyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]-3-[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea (PubChem CID 169161764) has the molecular formula C39H42N12O6 and a molecular weight of 774.84 g/mol. Its IUPAC name is 1-[6-[5-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]propyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]-3-[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea.

Molecular Properties

Compound Name1-[6-[5-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]propyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]-3-[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea
PubChem CID169161764
Molecular FormulaC39H42N12O6
Molecular Weight774.84 g/mol
Exact Mass774.34
IUPAC Name1-[6-[5-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]propyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]-3-[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea
SMILESCc1cc(NC(=O)Nc2cnc3ccnn3c2C2CCCO2)cnc1-c1noc(CCCN2CCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)n1
InChIInChI=1S/C39H42N12O6/c1-23-18-25(43-39(55)44-28-21-40-31-10-11-42-51(31)35(28)30-4-3-17-56-30)20-41-34(23)36-46-33(57-47-36)5-2-12-48-13-15-49(16-14-48)26-6-7-27-24(19-26)22-50(38(27)54)29-8-9-32(52)45-37(29)53/h6-7,10-11,18-21,29-30H,2-5,8-9,12-17,22H2,1H3,(H2,43,44,55)(H,45,52,53)
InChIKeyKRGBSQMWLXPZFU-UHFFFAOYSA-N
XLogP3.49
TPSA205.32 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.84
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 1-[6-[5-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]propyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]-3-[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[5-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]propyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]-3-[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea?
The IUPAC name of 1-[6-[5-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]propyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]-3-[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea (CID 169161764) is 1-[6-[5-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]propyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]-3-[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea.
What is the SMILES notation for 1-[6-[5-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]propyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]-3-[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea?
The canonical SMILES for 1-[6-[5-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]propyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]-3-[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea is Cc1cc(NC(=O)Nc2cnc3ccnn3c2C2CCCO2)cnc1-c1noc(CCCN2CCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)n1.
What is the InChIKey of 1-[6-[5-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]propyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]-3-[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea?
The InChIKey is KRGBSQMWLXPZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42N12O6/c1-23-18-25(43-39(55)44-28-21-40-31-10-11-42-51(31)35(28)30-4-3-17-56-30)20-41-34(23)36-46-33(57-47-36)5-2-12-48-13-15-49(16-14-48)26-6-7-27-24(19-26)22-50(38(27)54)29-8-9-32(52)45-37(29)53/h6-7,10-11,18-21,29-30H,2-5,8-9,12-17,22H2,1H3,(H2,43,44,55)(H,45,52,53).
What are the key properties of 1-[6-[5-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]propyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]-3-[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea?
1-[6-[5-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]propyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]-3-[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea has a molecular weight of 774.84 g/mol, XLogP of 3.49, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[5-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]propyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]-3-[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea is sourced from PubChem (CID 169161764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).