2-(2,6-dioxopiperidin-3-yl)-4-[[2-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl]amino]isoindole-1,3-dione

C40H39F2N11O5 — CID 134589273

IUPAC2-(2,6-dioxopiperidin-3-yl)-4-[[2-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl]amino]isoindole-1,3-dione
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCN(C(=O)CNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C40H39F2N11O5/c1-21(2)52-22(3)46-36-26(41)15-24(16-30(36)52)35-27(42)18-45-40(49-35)47-31-9-7-23(17-44-31)20-50-11-13-51(14-12-50)33(55)19-43-28-6-4-5-25-34(28)39(58)53(38(25)57)29-8-10-32(54)48-37(29)56/h4-7,9,15-18,21,29,43H,8,10-14,19-20H2,1-3H3,(H,48,54,56)(H,44,45,47,49)
InChIKeyASPZAXRBQMNZCU-UHFFFAOYSA-N
MW791.82 g/mol
LogP3.96
Rot. Bonds10

About 2-(2,6-dioxopiperidin-3-yl)-4-[[2-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl]amino]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[[2-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl]amino]isoindole-1,3-dione (PubChem CID 134589273) has the molecular formula C40H39F2N11O5 and a molecular weight of 791.82 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[[2-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl]amino]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-4-[[2-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl]amino]isoindole-1,3-dione
PubChem CID134589273
Molecular FormulaC40H39F2N11O5
Molecular Weight791.82 g/mol
Exact Mass791.31
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-4-[[2-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl]amino]isoindole-1,3-dione
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCN(C(=O)CNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C40H39F2N11O5/c1-21(2)52-22(3)46-36-26(41)15-24(16-30(36)52)35-27(42)18-45-40(49-35)47-31-9-7-23(17-44-31)20-50-11-13-51(14-12-50)33(55)19-43-28-6-4-5-25-34(28)39(58)53(38(25)57)29-8-10-32(54)48-37(29)56/h4-7,9,15-18,21,29,43H,8,10-14,19-20H2,1-3H3,(H,48,54,56)(H,44,45,47,49)
InChIKeyASPZAXRBQMNZCU-UHFFFAOYSA-N
XLogP3.96
TPSA187.65 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.82
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-(2,6-dioxopiperidin-3-yl)-4-[[2-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl]amino]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[[2-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl]amino]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[[2-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl]amino]isoindole-1,3-dione (CID 134589273) is 2-(2,6-dioxopiperidin-3-yl)-4-[[2-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl]amino]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[[2-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl]amino]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[[2-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl]amino]isoindole-1,3-dione is Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCN(C(=O)CNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)cn4)ncc3F)cc2n1C(C)C.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[[2-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl]amino]isoindole-1,3-dione?
The InChIKey is ASPZAXRBQMNZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39F2N11O5/c1-21(2)52-22(3)46-36-26(41)15-24(16-30(36)52)35-27(42)18-45-40(49-35)47-31-9-7-23(17-44-31)20-50-11-13-51(14-12-50)33(55)19-43-28-6-4-5-25-34(28)39(58)53(38(25)57)29-8-10-32(54)48-37(29)56/h4-7,9,15-18,21,29,43H,8,10-14,19-20H2,1-3H3,(H,48,54,56)(H,44,45,47,49).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[[2-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl]amino]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-4-[[2-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl]amino]isoindole-1,3-dione has a molecular weight of 791.82 g/mol, XLogP of 3.96, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-4-[[2-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl]amino]isoindole-1,3-dione is sourced from PubChem (CID 134589273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).