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

C40H42N12O7 — CID 169161627

IUPAC1-[6-[5-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-4-oxobutyl]-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(CCCC(=O)N2CCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)n1
InChIInChI=1S/C40H42N12O7/c1-23-18-25(44-40(57)45-28-21-41-31-11-12-43-52(31)36(28)30-4-3-17-58-30)20-42-35(23)37-47-33(59-48-37)5-2-6-34(54)50-15-13-49(14-16-50)26-7-8-27-24(19-26)22-51(39(27)56)29-9-10-32(53)46-38(29)55/h7-8,11-12,18-21,29-30H,2-6,9-10,13-17,22H2,1H3,(H2,44,45,57)(H,46,53,55)
InChIKeyPMEPWXJDHGOZJL-UHFFFAOYSA-N
MW802.85 g/mol
LogP3.41
Rot. Bonds10

About 1-[6-[5-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-4-oxobutyl]-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-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-4-oxobutyl]-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 169161627) has the molecular formula C40H42N12O7 and a molecular weight of 802.85 g/mol. Its IUPAC name is 1-[6-[5-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-4-oxobutyl]-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-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-4-oxobutyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]-3-[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea
PubChem CID169161627
Molecular FormulaC40H42N12O7
Molecular Weight802.85 g/mol
Exact Mass802.33
IUPAC Name1-[6-[5-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-4-oxobutyl]-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(CCCC(=O)N2CCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)n1
InChIInChI=1S/C40H42N12O7/c1-23-18-25(44-40(57)45-28-21-41-31-11-12-43-52(31)36(28)30-4-3-17-58-30)20-42-35(23)37-47-33(59-48-37)5-2-6-34(54)50-15-13-49(14-16-50)26-7-8-27-24(19-26)22-51(39(27)56)29-9-10-32(53)46-38(29)55/h7-8,11-12,18-21,29-30H,2-6,9-10,13-17,22H2,1H3,(H2,44,45,57)(H,46,53,55)
InChIKeyPMEPWXJDHGOZJL-UHFFFAOYSA-N
XLogP3.41
TPSA222.39 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.85
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 1-[6-[5-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-4-oxobutyl]-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-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-4-oxobutyl]-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-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-4-oxobutyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]-3-[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea (CID 169161627) is 1-[6-[5-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-4-oxobutyl]-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-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-4-oxobutyl]-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-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-4-oxobutyl]-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(CCCC(=O)N2CCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)n1.
What is the InChIKey of 1-[6-[5-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-4-oxobutyl]-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 PMEPWXJDHGOZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42N12O7/c1-23-18-25(44-40(57)45-28-21-41-31-11-12-43-52(31)36(28)30-4-3-17-58-30)20-42-35(23)37-47-33(59-48-37)5-2-6-34(54)50-15-13-49(14-16-50)26-7-8-27-24(19-26)22-51(39(27)56)29-9-10-32(53)46-38(29)55/h7-8,11-12,18-21,29-30H,2-6,9-10,13-17,22H2,1H3,(H2,44,45,57)(H,46,53,55).
What are the key properties of 1-[6-[5-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-4-oxobutyl]-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-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-4-oxobutyl]-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 802.85 g/mol, XLogP of 3.41, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[5-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-4-oxobutyl]-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 169161627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).