5-[3-[3-[5-[4-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]azetidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C47H48N10O5 — CID 164853363

IUPAC5-[3-[3-[5-[4-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]azetidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCOc1cc(N2CC3CN(C4CN(C5CN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)C4)CC3C2)ccc1Nc1nccc(-c2cn(C3CC3)c3ccccc23)n1
InChIInChI=1S/C47H48N10O5/c1-62-42-17-31(9-11-39(42)50-47-48-15-14-38(49-47)37-26-56(29-6-7-29)40-5-3-2-4-34(37)40)52-18-27-20-53(21-28(27)19-52)32-24-55(25-32)33-22-54(23-33)30-8-10-35-36(16-30)46(61)57(45(35)60)41-12-13-43(58)51-44(41)59/h2-5,8-11,14-17,26-29,32-33,41H,6-7,12-13,18-25H2,1H3,(H,48,49,50)(H,51,58,59)
InChIKeyVIRGVSFMKXMRPG-UHFFFAOYSA-N
MW832.97 g/mol
LogP4.53
Rot. Bonds10

About 5-[3-[3-[5-[4-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]azetidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[3-[3-[5-[4-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]azetidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 164853363) has the molecular formula C47H48N10O5 and a molecular weight of 832.97 g/mol. Its IUPAC name is 5-[3-[3-[5-[4-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]azetidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[3-[3-[5-[4-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]azetidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID164853363
Molecular FormulaC47H48N10O5
Molecular Weight832.97 g/mol
Exact Mass832.38
IUPAC Name5-[3-[3-[5-[4-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]azetidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCOc1cc(N2CC3CN(C4CN(C5CN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)C4)CC3C2)ccc1Nc1nccc(-c2cn(C3CC3)c3ccccc23)n1
InChIInChI=1S/C47H48N10O5/c1-62-42-17-31(9-11-39(42)50-47-48-15-14-38(49-47)37-26-56(29-6-7-29)40-5-3-2-4-34(37)40)52-18-27-20-53(21-28(27)19-52)32-24-55(25-32)33-22-54(23-33)30-8-10-35-36(16-30)46(61)57(45(35)60)41-12-13-43(58)51-44(41)59/h2-5,8-11,14-17,26-29,32-33,41H,6-7,12-13,18-25H2,1H3,(H,48,49,50)(H,51,58,59)
InChIKeyVIRGVSFMKXMRPG-UHFFFAOYSA-N
XLogP4.53
TPSA148.48 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.97
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 5-[3-[3-[5-[4-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]azetidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-[5-[4-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]azetidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[3-[3-[5-[4-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]azetidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 164853363) is 5-[3-[3-[5-[4-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]azetidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[3-[3-[5-[4-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]azetidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[3-[3-[5-[4-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]azetidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is COc1cc(N2CC3CN(C4CN(C5CN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)C4)CC3C2)ccc1Nc1nccc(-c2cn(C3CC3)c3ccccc23)n1.
What is the InChIKey of 5-[3-[3-[5-[4-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]azetidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is VIRGVSFMKXMRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H48N10O5/c1-62-42-17-31(9-11-39(42)50-47-48-15-14-38(49-47)37-26-56(29-6-7-29)40-5-3-2-4-34(37)40)52-18-27-20-53(21-28(27)19-52)32-24-55(25-32)33-22-54(23-33)30-8-10-35-36(16-30)46(61)57(45(35)60)41-12-13-43(58)51-44(41)59/h2-5,8-11,14-17,26-29,32-33,41H,6-7,12-13,18-25H2,1H3,(H,48,49,50)(H,51,58,59).
What are the key properties of 5-[3-[3-[5-[4-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]azetidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
5-[3-[3-[5-[4-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]azetidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 832.97 g/mol, XLogP of 4.53, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3-[5-[4-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]azetidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 164853363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).