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

C44H50N12O6 — CID 169161922

IUPAC1-(7-cyclohexylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-6-oxohexyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea
SMILESCc1cc(NC(=O)Nc2cnc3ccnn3c2C2CCCCC2)cnc1-c1noc(CCCCCC(=O)N2CCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)n1
InChIInChI=1S/C44H50N12O6/c1-27-22-30(48-44(61)49-33-25-45-35-16-17-47-56(35)40(33)28-8-4-2-5-9-28)24-46-39(27)41-51-37(62-52-41)10-6-3-7-11-38(58)54-20-18-53(19-21-54)31-12-13-32-29(23-31)26-55(43(32)60)34-14-15-36(57)50-42(34)59/h12-13,16-17,22-25,28,34H,2-11,14-15,18-21,26H2,1H3,(H2,48,49,61)(H,50,57,59)
InChIKeyIYRUXCVBRNGQIX-UHFFFAOYSA-N
MW842.96 g/mol
LogP5.39
Rot. Bonds12

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

1-(7-cyclohexylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-6-oxohexyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea (PubChem CID 169161922) has the molecular formula C44H50N12O6 and a molecular weight of 842.96 g/mol. Its IUPAC name is 1-(7-cyclohexylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-6-oxohexyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea.

Molecular Properties

Compound Name1-(7-cyclohexylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-6-oxohexyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea
PubChem CID169161922
Molecular FormulaC44H50N12O6
Molecular Weight842.96 g/mol
Exact Mass842.40
IUPAC Name1-(7-cyclohexylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-6-oxohexyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea
SMILESCc1cc(NC(=O)Nc2cnc3ccnn3c2C2CCCCC2)cnc1-c1noc(CCCCCC(=O)N2CCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)n1
InChIInChI=1S/C44H50N12O6/c1-27-22-30(48-44(61)49-33-25-45-35-16-17-47-56(35)40(33)28-8-4-2-5-9-28)24-46-39(27)41-51-37(62-52-41)10-6-3-7-11-38(58)54-20-18-53(19-21-54)31-12-13-32-29(23-31)26-55(43(32)60)34-14-15-36(57)50-42(34)59/h12-13,16-17,22-25,28,34H,2-11,14-15,18-21,26H2,1H3,(H2,48,49,61)(H,50,57,59)
InChIKeyIYRUXCVBRNGQIX-UHFFFAOYSA-N
XLogP5.39
TPSA213.16 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500842.96
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(7-cyclohexylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-6-oxohexyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea?
The IUPAC name of 1-(7-cyclohexylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-6-oxohexyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea (CID 169161922) is 1-(7-cyclohexylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-6-oxohexyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea.
What is the SMILES notation for 1-(7-cyclohexylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-6-oxohexyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea?
The canonical SMILES for 1-(7-cyclohexylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-6-oxohexyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea is Cc1cc(NC(=O)Nc2cnc3ccnn3c2C2CCCCC2)cnc1-c1noc(CCCCCC(=O)N2CCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)n1.
What is the InChIKey of 1-(7-cyclohexylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-6-oxohexyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea?
The InChIKey is IYRUXCVBRNGQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50N12O6/c1-27-22-30(48-44(61)49-33-25-45-35-16-17-47-56(35)40(33)28-8-4-2-5-9-28)24-46-39(27)41-51-37(62-52-41)10-6-3-7-11-38(58)54-20-18-53(19-21-54)31-12-13-32-29(23-31)26-55(43(32)60)34-14-15-36(57)50-42(34)59/h12-13,16-17,22-25,28,34H,2-11,14-15,18-21,26H2,1H3,(H2,48,49,61)(H,50,57,59).
What are the key properties of 1-(7-cyclohexylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-6-oxohexyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea?
1-(7-cyclohexylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-6-oxohexyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea has a molecular weight of 842.96 g/mol, XLogP of 5.39, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-cyclohexylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-6-oxohexyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea is sourced from PubChem (CID 169161922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).