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

C42H48N12O6 — CID 169161623

IUPAC1-[6-[5-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]-3-[2-methyl-7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea
SMILESCc1cc2ncc(NC(=O)Nc3cnc(-c4noc(CCCCCN5CCN(c6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)CC5)n4)c(C)c3)c(C3CCCO3)n2n1
InChIInChI=1S/C42H48N12O6/c1-25-19-28(45-42(58)46-31-23-43-34-20-26(2)49-54(34)38(31)33-7-6-18-59-33)22-44-37(25)39-48-36(60-50-39)8-4-3-5-13-51-14-16-52(17-15-51)29-9-10-30-27(21-29)24-53(41(30)57)32-11-12-35(55)47-40(32)56/h9-10,19-23,32-33H,3-8,11-18,24H2,1-2H3,(H2,45,46,58)(H,47,55,56)
InChIKeyMQFUNXUCFLXFOY-UHFFFAOYSA-N
MW816.92 g/mol
LogP4.58
Rot. Bonds12

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

1-[6-[5-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]-3-[2-methyl-7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea (PubChem CID 169161623) has the molecular formula C42H48N12O6 and a molecular weight of 816.92 g/mol. Its IUPAC name is 1-[6-[5-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]-3-[2-methyl-7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea.

Molecular Properties

Compound Name1-[6-[5-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]-3-[2-methyl-7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea
PubChem CID169161623
Molecular FormulaC42H48N12O6
Molecular Weight816.92 g/mol
Exact Mass816.38
IUPAC Name1-[6-[5-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]-3-[2-methyl-7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea
SMILESCc1cc2ncc(NC(=O)Nc3cnc(-c4noc(CCCCCN5CCN(c6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)CC5)n4)c(C)c3)c(C3CCCO3)n2n1
InChIInChI=1S/C42H48N12O6/c1-25-19-28(45-42(58)46-31-23-43-34-20-26(2)49-54(34)38(31)33-7-6-18-59-33)22-44-37(25)39-48-36(60-50-39)8-4-3-5-13-51-14-16-52(17-15-51)29-9-10-30-27(21-29)24-53(41(30)57)32-11-12-35(55)47-40(32)56/h9-10,19-23,32-33H,3-8,11-18,24H2,1-2H3,(H2,45,46,58)(H,47,55,56)
InChIKeyMQFUNXUCFLXFOY-UHFFFAOYSA-N
XLogP4.58
TPSA205.32 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.92
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 1-[6-[5-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]-3-[2-methyl-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-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]-3-[2-methyl-7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea?
The IUPAC name of 1-[6-[5-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]-3-[2-methyl-7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea (CID 169161623) is 1-[6-[5-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]-3-[2-methyl-7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea.
What is the SMILES notation for 1-[6-[5-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]-3-[2-methyl-7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea?
The canonical SMILES for 1-[6-[5-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]-3-[2-methyl-7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea is Cc1cc2ncc(NC(=O)Nc3cnc(-c4noc(CCCCCN5CCN(c6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)CC5)n4)c(C)c3)c(C3CCCO3)n2n1.
What is the InChIKey of 1-[6-[5-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]-3-[2-methyl-7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea?
The InChIKey is MQFUNXUCFLXFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N12O6/c1-25-19-28(45-42(58)46-31-23-43-34-20-26(2)49-54(34)38(31)33-7-6-18-59-33)22-44-37(25)39-48-36(60-50-39)8-4-3-5-13-51-14-16-52(17-15-51)29-9-10-30-27(21-29)24-53(41(30)57)32-11-12-35(55)47-40(32)56/h9-10,19-23,32-33H,3-8,11-18,24H2,1-2H3,(H2,45,46,58)(H,47,55,56).
What are the key properties of 1-[6-[5-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]-3-[2-methyl-7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea?
1-[6-[5-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]-3-[2-methyl-7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea has a molecular weight of 816.92 g/mol, XLogP of 4.58, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[5-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]-3-[2-methyl-7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea is sourced from PubChem (CID 169161623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).