1-[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]-3-[2-methyl-7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea

C43H48N12O7 — CID 169161625

IUPAC1-[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]-3-[2-methyl-7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea
SMILESCc1cc2ncc(NC(=O)Nc3cnc(-c4noc(CCCCCC(=O)N5CCN(c6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)CC5)n4)c(C)c3)c(C3CCCO3)n2n1
InChIInChI=1S/C43H48N12O7/c1-25-19-28(46-43(60)47-31-23-44-34-20-26(2)50-55(34)39(31)33-7-6-18-61-33)22-45-38(25)40-49-36(62-51-40)8-4-3-5-9-37(57)53-16-14-52(15-17-53)29-10-11-30-27(21-29)24-54(42(30)59)32-12-13-35(56)48-41(32)58/h10-11,19-23,32-33H,3-9,12-18,24H2,1-2H3,(H2,46,47,60)(H,48,56,58)
InChIKeyCDPXLNCBTVACQW-UHFFFAOYSA-N
MW844.93 g/mol
LogP4.50
Rot. Bonds12

About 1-[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]-3-[2-methyl-7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea

1-[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]-3-[2-methyl-7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea (PubChem CID 169161625) has the molecular formula C43H48N12O7 and a molecular weight of 844.93 g/mol. Its IUPAC name is 1-[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]-3-[2-methyl-7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea.

Molecular Properties

Compound Name1-[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]-3-[2-methyl-7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea
PubChem CID169161625
Molecular FormulaC43H48N12O7
Molecular Weight844.93 g/mol
Exact Mass844.38
IUPAC Name1-[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]-3-[2-methyl-7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea
SMILESCc1cc2ncc(NC(=O)Nc3cnc(-c4noc(CCCCCC(=O)N5CCN(c6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)CC5)n4)c(C)c3)c(C3CCCO3)n2n1
InChIInChI=1S/C43H48N12O7/c1-25-19-28(46-43(60)47-31-23-44-34-20-26(2)50-55(34)39(31)33-7-6-18-61-33)22-45-38(25)40-49-36(62-51-40)8-4-3-5-9-37(57)53-16-14-52(15-17-53)29-10-11-30-27(21-29)24-54(42(30)59)32-12-13-35(56)48-41(32)58/h10-11,19-23,32-33H,3-9,12-18,24H2,1-2H3,(H2,46,47,60)(H,48,56,58)
InChIKeyCDPXLNCBTVACQW-UHFFFAOYSA-N
XLogP4.50
TPSA222.39 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.93
LogP ≤ 54.50
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-[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]-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-[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]-3-[2-methyl-7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea?
The IUPAC name of 1-[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]-3-[2-methyl-7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea (CID 169161625) is 1-[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]-3-[2-methyl-7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea.
What is the SMILES notation for 1-[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]-3-[2-methyl-7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea?
The canonical SMILES for 1-[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]-3-[2-methyl-7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea is Cc1cc2ncc(NC(=O)Nc3cnc(-c4noc(CCCCCC(=O)N5CCN(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-[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]-3-[2-methyl-7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea?
The InChIKey is CDPXLNCBTVACQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48N12O7/c1-25-19-28(46-43(60)47-31-23-44-34-20-26(2)50-55(34)39(31)33-7-6-18-61-33)22-45-38(25)40-49-36(62-51-40)8-4-3-5-9-37(57)53-16-14-52(15-17-53)29-10-11-30-27(21-29)24-54(42(30)59)32-12-13-35(56)48-41(32)58/h10-11,19-23,32-33H,3-9,12-18,24H2,1-2H3,(H2,46,47,60)(H,48,56,58).
What are the key properties of 1-[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]-3-[2-methyl-7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea?
1-[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]-3-[2-methyl-7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea has a molecular weight of 844.93 g/mol, XLogP of 4.50, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[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]-3-[2-methyl-7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea is sourced from PubChem (CID 169161625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).