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

C39H41ClN12O6 — CID 169161881

IUPAC1-[5-chloro-6-[5-[4-[4-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-4-oxobutyl]-1,2,4-oxadiazol-3-yl]-3-pyridinyl]-3-(7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea
SMILESCC(C)c1c(NC(=O)Nc2cnc(-c3noc(CCCC(=O)N4CCN(c5ccc6c(c5)CN(C5CCC(=O)N(C)C5=O)C6=O)CC4)n3)c(Cl)c2)cnc2ccnn12
InChIInChI=1S/C39H41ClN12O6/c1-22(2)35-28(20-41-30-11-12-43-52(30)35)45-39(57)44-24-18-27(40)34(42-19-24)36-46-31(58-47-36)5-4-6-33(54)50-15-13-49(14-16-50)25-7-8-26-23(17-25)21-51(37(26)55)29-9-10-32(53)48(3)38(29)56/h7-8,11-12,17-20,22,29H,4-6,9-10,13-16,21H2,1-3H3,(H2,44,45,57)
InChIKeyNIIOHACGFFHEKG-UHFFFAOYSA-N
MW809.29 g/mol
LogP4.37
Rot. Bonds10

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

1-[5-chloro-6-[5-[4-[4-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-4-oxobutyl]-1,2,4-oxadiazol-3-yl]-3-pyridinyl]-3-(7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea (PubChem CID 169161881) has the molecular formula C39H41ClN12O6 and a molecular weight of 809.29 g/mol. Its IUPAC name is 1-[5-chloro-6-[5-[4-[4-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-4-oxobutyl]-1,2,4-oxadiazol-3-yl]-3-pyridinyl]-3-(7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea.

Molecular Properties

Compound Name1-[5-chloro-6-[5-[4-[4-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-4-oxobutyl]-1,2,4-oxadiazol-3-yl]-3-pyridinyl]-3-(7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea
PubChem CID169161881
Molecular FormulaC39H41ClN12O6
Molecular Weight809.29 g/mol
Exact Mass808.30
IUPAC Name1-[5-chloro-6-[5-[4-[4-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-4-oxobutyl]-1,2,4-oxadiazol-3-yl]-3-pyridinyl]-3-(7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea
SMILESCC(C)c1c(NC(=O)Nc2cnc(-c3noc(CCCC(=O)N4CCN(c5ccc6c(c5)CN(C5CCC(=O)N(C)C5=O)C6=O)CC4)n3)c(Cl)c2)cnc2ccnn12
InChIInChI=1S/C39H41ClN12O6/c1-22(2)35-28(20-41-30-11-12-43-52(30)35)45-39(57)44-24-18-27(40)34(42-19-24)36-46-31(58-47-36)5-4-6-33(54)50-15-13-49(14-16-50)25-7-8-26-23(17-25)21-51(37(26)55)29-9-10-32(53)48(3)38(29)56/h7-8,11-12,17-20,22,29H,4-6,9-10,13-16,21H2,1-3H3,(H2,44,45,57)
InChIKeyNIIOHACGFFHEKG-UHFFFAOYSA-N
XLogP4.37
TPSA204.37 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.29
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 1-[5-chloro-6-[5-[4-[4-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-4-oxobutyl]-1,2,4-oxadiazol-3-yl]-3-pyridinyl]-3-(7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-6-[5-[4-[4-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-4-oxobutyl]-1,2,4-oxadiazol-3-yl]-3-pyridinyl]-3-(7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea?
The IUPAC name of 1-[5-chloro-6-[5-[4-[4-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-4-oxobutyl]-1,2,4-oxadiazol-3-yl]-3-pyridinyl]-3-(7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea (CID 169161881) is 1-[5-chloro-6-[5-[4-[4-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-4-oxobutyl]-1,2,4-oxadiazol-3-yl]-3-pyridinyl]-3-(7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea.
What is the SMILES notation for 1-[5-chloro-6-[5-[4-[4-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-4-oxobutyl]-1,2,4-oxadiazol-3-yl]-3-pyridinyl]-3-(7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea?
The canonical SMILES for 1-[5-chloro-6-[5-[4-[4-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-4-oxobutyl]-1,2,4-oxadiazol-3-yl]-3-pyridinyl]-3-(7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea is CC(C)c1c(NC(=O)Nc2cnc(-c3noc(CCCC(=O)N4CCN(c5ccc6c(c5)CN(C5CCC(=O)N(C)C5=O)C6=O)CC4)n3)c(Cl)c2)cnc2ccnn12.
What is the InChIKey of 1-[5-chloro-6-[5-[4-[4-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-4-oxobutyl]-1,2,4-oxadiazol-3-yl]-3-pyridinyl]-3-(7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea?
The InChIKey is NIIOHACGFFHEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41ClN12O6/c1-22(2)35-28(20-41-30-11-12-43-52(30)35)45-39(57)44-24-18-27(40)34(42-19-24)36-46-31(58-47-36)5-4-6-33(54)50-15-13-49(14-16-50)25-7-8-26-23(17-25)21-51(37(26)55)29-9-10-32(53)48(3)38(29)56/h7-8,11-12,17-20,22,29H,4-6,9-10,13-16,21H2,1-3H3,(H2,44,45,57).
What are the key properties of 1-[5-chloro-6-[5-[4-[4-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-4-oxobutyl]-1,2,4-oxadiazol-3-yl]-3-pyridinyl]-3-(7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea?
1-[5-chloro-6-[5-[4-[4-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-4-oxobutyl]-1,2,4-oxadiazol-3-yl]-3-pyridinyl]-3-(7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea has a molecular weight of 809.29 g/mol, XLogP of 4.37, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-6-[5-[4-[4-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-4-oxobutyl]-1,2,4-oxadiazol-3-yl]-3-pyridinyl]-3-(7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea is sourced from PubChem (CID 169161881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).