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

C44H49ClN12O8 — CID 169161556

IUPAC[3-[6-[4-[4-[3-[3-chloro-5-[(7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]butanoyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)c1c(NC(=O)Nc2cnc(-c3noc(CCCC(=O)N4CCN(c5ccc6c(c5)CN(C5CCC(=O)N(COC(=O)C(C)(C)C)C5=O)C6=O)CC4)n3)c(Cl)c2)cnc2ccnn12
InChIInChI=1S/C44H49ClN12O8/c1-25(2)38-31(22-46-33-13-14-48-57(33)38)50-43(63)49-27-20-30(45)37(47-21-27)39-51-34(65-52-39)7-6-8-35(58)54-17-15-53(16-18-54)28-9-10-29-26(19-28)23-55(40(29)60)32-11-12-36(59)56(41(32)61)24-64-42(62)44(3,4)5/h9-10,13-14,19-22,25,32H,6-8,11-12,15-18,23-24H2,1-5H3,(H2,49,50,63)
InChIKeyPBESTDRWGJRZRX-UHFFFAOYSA-N
MW909.40 g/mol
LogP5.29
Rot. Bonds12

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

[3-[6-[4-[4-[3-[3-chloro-5-[(7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]butanoyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl 2,2-dimethylpropanoate (PubChem CID 169161556) has the molecular formula C44H49ClN12O8 and a molecular weight of 909.40 g/mol. Its IUPAC name is [3-[6-[4-[4-[3-[3-chloro-5-[(7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]butanoyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-[6-[4-[4-[3-[3-chloro-5-[(7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]butanoyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl 2,2-dimethylpropanoate
PubChem CID169161556
Molecular FormulaC44H49ClN12O8
Molecular Weight909.40 g/mol
Exact Mass908.35
IUPAC Name[3-[6-[4-[4-[3-[3-chloro-5-[(7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]butanoyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)c1c(NC(=O)Nc2cnc(-c3noc(CCCC(=O)N4CCN(c5ccc6c(c5)CN(C5CCC(=O)N(COC(=O)C(C)(C)C)C5=O)C6=O)CC4)n3)c(Cl)c2)cnc2ccnn12
InChIInChI=1S/C44H49ClN12O8/c1-25(2)38-31(22-46-33-13-14-48-57(33)38)50-43(63)49-27-20-30(45)37(47-21-27)39-51-34(65-52-39)7-6-8-35(58)54-17-15-53(16-18-54)28-9-10-29-26(19-28)23-55(40(29)60)32-11-12-36(59)56(41(32)61)24-64-42(62)44(3,4)5/h9-10,13-14,19-22,25,32H,6-8,11-12,15-18,23-24H2,1-5H3,(H2,49,50,63)
InChIKeyPBESTDRWGJRZRX-UHFFFAOYSA-N
XLogP5.29
TPSA230.67 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500909.40
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [3-[6-[4-[4-[3-[3-chloro-5-[(7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]butanoyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [3-[6-[4-[4-[3-[3-chloro-5-[(7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]butanoyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl 2,2-dimethylpropanoate (CID 169161556) is [3-[6-[4-[4-[3-[3-chloro-5-[(7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]butanoyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [3-[6-[4-[4-[3-[3-chloro-5-[(7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]butanoyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [3-[6-[4-[4-[3-[3-chloro-5-[(7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]butanoyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl 2,2-dimethylpropanoate is CC(C)c1c(NC(=O)Nc2cnc(-c3noc(CCCC(=O)N4CCN(c5ccc6c(c5)CN(C5CCC(=O)N(COC(=O)C(C)(C)C)C5=O)C6=O)CC4)n3)c(Cl)c2)cnc2ccnn12.
What is the InChIKey of [3-[6-[4-[4-[3-[3-chloro-5-[(7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]butanoyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is PBESTDRWGJRZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H49ClN12O8/c1-25(2)38-31(22-46-33-13-14-48-57(33)38)50-43(63)49-27-20-30(45)37(47-21-27)39-51-34(65-52-39)7-6-8-35(58)54-17-15-53(16-18-54)28-9-10-29-26(19-28)23-55(40(29)60)32-11-12-36(59)56(41(32)61)24-64-42(62)44(3,4)5/h9-10,13-14,19-22,25,32H,6-8,11-12,15-18,23-24H2,1-5H3,(H2,49,50,63).
What are the key properties of [3-[6-[4-[4-[3-[3-chloro-5-[(7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]butanoyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl 2,2-dimethylpropanoate?
[3-[6-[4-[4-[3-[3-chloro-5-[(7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]butanoyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 909.40 g/mol, XLogP of 5.29, 12 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[6-[4-[4-[3-[3-chloro-5-[(7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]butanoyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 169161556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).