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]hexyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea

C44H52N12O5 — CID 169161750

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]hexyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea
SMILESCc1cc(NC(=O)Nc2cnc3ccnn3c2C2CCCCC2)cnc1-c1noc(CCCCCCN2CCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)n1
InChIInChI=1S/C44H52N12O5/c1-28-23-31(48-44(60)49-34-26-45-36-16-17-47-56(36)40(34)29-9-5-4-6-10-29)25-46-39(28)41-51-38(61-52-41)11-7-2-3-8-18-53-19-21-54(22-20-53)32-12-13-33-30(24-32)27-55(43(33)59)35-14-15-37(57)50-42(35)58/h12-13,16-17,23-26,29,35H,2-11,14-15,18-22,27H2,1H3,(H2,48,49,60)(H,50,57,58)
InChIKeySWTZPBDFEDFPGV-UHFFFAOYSA-N
MW828.98 g/mol
LogP5.86
Rot. Bonds13

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]hexyl]-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]hexyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea (PubChem CID 169161750) has the molecular formula C44H52N12O5 and a molecular weight of 828.98 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]hexyl]-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]hexyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea
PubChem CID169161750
Molecular FormulaC44H52N12O5
Molecular Weight828.98 g/mol
Exact Mass828.42
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]hexyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea
SMILESCc1cc(NC(=O)Nc2cnc3ccnn3c2C2CCCCC2)cnc1-c1noc(CCCCCCN2CCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)n1
InChIInChI=1S/C44H52N12O5/c1-28-23-31(48-44(60)49-34-26-45-36-16-17-47-56(36)40(34)29-9-5-4-6-10-29)25-46-39(28)41-51-38(61-52-41)11-7-2-3-8-18-53-19-21-54(22-20-53)32-12-13-33-30(24-32)27-55(43(33)59)35-14-15-37(57)50-42(35)58/h12-13,16-17,23-26,29,35H,2-11,14-15,18-22,27H2,1H3,(H2,48,49,60)(H,50,57,58)
InChIKeySWTZPBDFEDFPGV-UHFFFAOYSA-N
XLogP5.86
TPSA196.09 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500828.98
LogP ≤ 55.86
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'}

Analyze 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]hexyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea with MolForge

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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]hexyl]-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]hexyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea (CID 169161750) 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]hexyl]-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]hexyl]-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]hexyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea is Cc1cc(NC(=O)Nc2cnc3ccnn3c2C2CCCCC2)cnc1-c1noc(CCCCCCN2CCN(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]hexyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea?
The InChIKey is SWTZPBDFEDFPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52N12O5/c1-28-23-31(48-44(60)49-34-26-45-36-16-17-47-56(36)40(34)29-9-5-4-6-10-29)25-46-39(28)41-51-38(61-52-41)11-7-2-3-8-18-53-19-21-54(22-20-53)32-12-13-33-30(24-32)27-55(43(33)59)35-14-15-37(57)50-42(35)58/h12-13,16-17,23-26,29,35H,2-11,14-15,18-22,27H2,1H3,(H2,48,49,60)(H,50,57,58).
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]hexyl]-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]hexyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea has a molecular weight of 828.98 g/mol, XLogP of 5.86, 13 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]hexyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea is sourced from PubChem (CID 169161750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).