4-[3-[[5-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]azetidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide

C47H52N10O5 — CID 166940676

IUPAC4-[3-[[5-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]azetidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide
SMILESCc1cc(N2CC(CN3CC4CC(N5CCC(n6nc(-c7ccc(Oc8ccccc8)cc7)c7c(N)ncnc76)CC5)CC4C3)C2)ccc1C(=O)N(C=O)C1CCC(=O)NC1=O
InChIInChI=1S/C47H52N10O5/c1-29-19-35(9-12-39(29)47(61)56(28-58)40-13-14-41(59)51-46(40)60)55-23-30(24-55)22-53-25-32-20-36(21-33(32)26-53)54-17-15-34(16-18-54)57-45-42(44(48)49-27-50-45)43(52-57)31-7-10-38(11-8-31)62-37-5-3-2-4-6-37/h2-12,19,27-28,30,32-34,36,40H,13-18,20-26H2,1H3,(H2,48,49,50)(H,51,59,60)
InChIKeyFLVCTXFBMWELAB-UHFFFAOYSA-N
MW837.00 g/mol
LogP5.06
Rot. Bonds11

About 4-[3-[[5-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]azetidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide

4-[3-[[5-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]azetidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide (PubChem CID 166940676) has the molecular formula C47H52N10O5 and a molecular weight of 837.00 g/mol. Its IUPAC name is 4-[3-[[5-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]azetidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide.

Molecular Properties

Compound Name4-[3-[[5-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]azetidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide
PubChem CID166940676
Molecular FormulaC47H52N10O5
Molecular Weight837.00 g/mol
Exact Mass836.41
IUPAC Name4-[3-[[5-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]azetidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide
SMILESCc1cc(N2CC(CN3CC4CC(N5CCC(n6nc(-c7ccc(Oc8ccccc8)cc7)c7c(N)ncnc76)CC5)CC4C3)C2)ccc1C(=O)N(C=O)C1CCC(=O)NC1=O
InChIInChI=1S/C47H52N10O5/c1-29-19-35(9-12-39(29)47(61)56(28-58)40-13-14-41(59)51-46(40)60)55-23-30(24-55)22-53-25-32-20-36(21-33(32)26-53)54-17-15-34(16-18-54)57-45-42(44(48)49-27-50-45)43(52-57)31-7-10-38(11-8-31)62-37-5-3-2-4-6-37/h2-12,19,27-28,30,32-34,36,40H,13-18,20-26H2,1H3,(H2,48,49,50)(H,51,59,60)
InChIKeyFLVCTXFBMWELAB-UHFFFAOYSA-N
XLogP5.06
TPSA172.12 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500837.00
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 4-[3-[[5-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]azetidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[5-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]azetidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide?
The IUPAC name of 4-[3-[[5-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]azetidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide (CID 166940676) is 4-[3-[[5-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]azetidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide.
What is the SMILES notation for 4-[3-[[5-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]azetidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide?
The canonical SMILES for 4-[3-[[5-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]azetidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide is Cc1cc(N2CC(CN3CC4CC(N5CCC(n6nc(-c7ccc(Oc8ccccc8)cc7)c7c(N)ncnc76)CC5)CC4C3)C2)ccc1C(=O)N(C=O)C1CCC(=O)NC1=O.
What is the InChIKey of 4-[3-[[5-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]azetidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide?
The InChIKey is FLVCTXFBMWELAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H52N10O5/c1-29-19-35(9-12-39(29)47(61)56(28-58)40-13-14-41(59)51-46(40)60)55-23-30(24-55)22-53-25-32-20-36(21-33(32)26-53)54-17-15-34(16-18-54)57-45-42(44(48)49-27-50-45)43(52-57)31-7-10-38(11-8-31)62-37-5-3-2-4-6-37/h2-12,19,27-28,30,32-34,36,40H,13-18,20-26H2,1H3,(H2,48,49,50)(H,51,59,60).
What are the key properties of 4-[3-[[5-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]azetidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide?
4-[3-[[5-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]azetidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide has a molecular weight of 837.00 g/mol, XLogP of 5.06, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[5-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]azetidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide is sourced from PubChem (CID 166940676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).