2-(2,6-dioxopiperidin-3-yl)-4-[4-[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]butylamino]isoindole-1,3-dione

C42H45F2N11O4 — CID 138498328

IUPAC2-(2,6-dioxopiperidin-3-yl)-4-[4-[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]butylamino]isoindole-1,3-dione
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCN(CCCCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C42H45F2N11O4/c1-24(2)54-25(3)48-38-29(43)19-27(20-33(38)54)37-30(44)22-47-42(51-37)49-34-11-9-26(21-46-34)23-53-17-15-52(16-18-53)14-5-4-13-45-31-8-6-7-28-36(31)41(59)55(40(28)58)32-10-12-35(56)50-39(32)57/h6-9,11,19-22,24,32,45H,4-5,10,12-18,23H2,1-3H3,(H,50,56,57)(H,46,47,49,51)
InChIKeyCMMLXWLDSJHQIT-UHFFFAOYSA-N
MW805.89 g/mol
LogP5.21
Rot. Bonds13

About 2-(2,6-dioxopiperidin-3-yl)-4-[4-[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]butylamino]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[4-[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]butylamino]isoindole-1,3-dione (PubChem CID 138498328) has the molecular formula C42H45F2N11O4 and a molecular weight of 805.89 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[4-[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]butylamino]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-4-[4-[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]butylamino]isoindole-1,3-dione
PubChem CID138498328
Molecular FormulaC42H45F2N11O4
Molecular Weight805.89 g/mol
Exact Mass805.36
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-4-[4-[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]butylamino]isoindole-1,3-dione
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCN(CCCCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C42H45F2N11O4/c1-24(2)54-25(3)48-38-29(43)19-27(20-33(38)54)37-30(44)22-47-42(51-37)49-34-11-9-26(21-46-34)23-53-17-15-52(16-18-53)14-5-4-13-45-31-8-6-7-28-36(31)41(59)55(40(28)58)32-10-12-35(56)50-39(32)57/h6-9,11,19-22,24,32,45H,4-5,10,12-18,23H2,1-3H3,(H,50,56,57)(H,46,47,49,51)
InChIKeyCMMLXWLDSJHQIT-UHFFFAOYSA-N
XLogP5.21
TPSA170.58 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500805.89
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-(2,6-dioxopiperidin-3-yl)-4-[4-[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]butylamino]isoindole-1,3-dione 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 2-(2,6-dioxopiperidin-3-yl)-4-[4-[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]butylamino]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[4-[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]butylamino]isoindole-1,3-dione (CID 138498328) is 2-(2,6-dioxopiperidin-3-yl)-4-[4-[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]butylamino]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[4-[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]butylamino]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[4-[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]butylamino]isoindole-1,3-dione is Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCN(CCCCNc6cccc7c6C(=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-[4-[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]butylamino]isoindole-1,3-dione?
The InChIKey is CMMLXWLDSJHQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45F2N11O4/c1-24(2)54-25(3)48-38-29(43)19-27(20-33(38)54)37-30(44)22-47-42(51-37)49-34-11-9-26(21-46-34)23-53-17-15-52(16-18-53)14-5-4-13-45-31-8-6-7-28-36(31)41(59)55(40(28)58)32-10-12-35(56)50-39(32)57/h6-9,11,19-22,24,32,45H,4-5,10,12-18,23H2,1-3H3,(H,50,56,57)(H,46,47,49,51).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[4-[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]butylamino]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-4-[4-[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]butylamino]isoindole-1,3-dione has a molecular weight of 805.89 g/mol, XLogP of 5.21, 13 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-[4-[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]butylamino]isoindole-1,3-dione is sourced from PubChem (CID 138498328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).