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

C41H43ClN12O6 — CID 169161529

IUPAC1-[5-chloro-6-[5-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carbonyl]cyclohexyl]-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(C4CCC(C(=O)N5CCN(c6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)CC5)CC4)n3)c(Cl)c2)cnc2ccnn12
InChIInChI=1S/C41H43ClN12O6/c1-22(2)35-30(20-43-32-11-12-45-54(32)35)47-41(59)46-26-18-29(42)34(44-19-26)36-49-38(60-50-36)23-3-5-24(6-4-23)39(57)52-15-13-51(14-16-52)27-7-8-28-25(17-27)21-53(40(28)58)31-9-10-33(55)48-37(31)56/h7-8,11-12,17-20,22-24,31H,3-6,9-10,13-16,21H2,1-2H3,(H2,46,47,59)(H,48,55,56)
InChIKeyPPQPXCMRPGUARW-UHFFFAOYSA-N
MW835.33 g/mol
LogP4.98
Rot. Bonds8

About 1-[5-chloro-6-[5-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carbonyl]cyclohexyl]-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-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carbonyl]cyclohexyl]-1,2,4-oxadiazol-3-yl]-3-pyridinyl]-3-(7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea (PubChem CID 169161529) has the molecular formula C41H43ClN12O6 and a molecular weight of 835.33 g/mol. Its IUPAC name is 1-[5-chloro-6-[5-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carbonyl]cyclohexyl]-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-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carbonyl]cyclohexyl]-1,2,4-oxadiazol-3-yl]-3-pyridinyl]-3-(7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea
PubChem CID169161529
Molecular FormulaC41H43ClN12O6
Molecular Weight835.33 g/mol
Exact Mass834.31
IUPAC Name1-[5-chloro-6-[5-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carbonyl]cyclohexyl]-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(C4CCC(C(=O)N5CCN(c6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)CC5)CC4)n3)c(Cl)c2)cnc2ccnn12
InChIInChI=1S/C41H43ClN12O6/c1-22(2)35-30(20-43-32-11-12-45-54(32)35)47-41(59)46-26-18-29(42)34(44-19-26)36-49-38(60-50-36)23-3-5-24(6-4-23)39(57)52-15-13-51(14-16-52)27-7-8-28-25(17-27)21-53(40(28)58)31-9-10-33(55)48-37(31)56/h7-8,11-12,17-20,22-24,31H,3-6,9-10,13-16,21H2,1-2H3,(H2,46,47,59)(H,48,55,56)
InChIKeyPPQPXCMRPGUARW-UHFFFAOYSA-N
XLogP4.98
TPSA213.16 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.33
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-6-[5-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carbonyl]cyclohexyl]-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-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carbonyl]cyclohexyl]-1,2,4-oxadiazol-3-yl]-3-pyridinyl]-3-(7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea (CID 169161529) is 1-[5-chloro-6-[5-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carbonyl]cyclohexyl]-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-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carbonyl]cyclohexyl]-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-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carbonyl]cyclohexyl]-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(C4CCC(C(=O)N5CCN(c6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)CC5)CC4)n3)c(Cl)c2)cnc2ccnn12.
What is the InChIKey of 1-[5-chloro-6-[5-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carbonyl]cyclohexyl]-1,2,4-oxadiazol-3-yl]-3-pyridinyl]-3-(7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea?
The InChIKey is PPQPXCMRPGUARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43ClN12O6/c1-22(2)35-30(20-43-32-11-12-45-54(32)35)47-41(59)46-26-18-29(42)34(44-19-26)36-49-38(60-50-36)23-3-5-24(6-4-23)39(57)52-15-13-51(14-16-52)27-7-8-28-25(17-27)21-53(40(28)58)31-9-10-33(55)48-37(31)56/h7-8,11-12,17-20,22-24,31H,3-6,9-10,13-16,21H2,1-2H3,(H2,46,47,59)(H,48,55,56).
What are the key properties of 1-[5-chloro-6-[5-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carbonyl]cyclohexyl]-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-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carbonyl]cyclohexyl]-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 835.33 g/mol, XLogP of 4.98, 8 rotatable bonds, 3 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-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carbonyl]cyclohexyl]-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 169161529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).