2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[4-[[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione

C45H46F3N9O6S — CID 170378154

IUPAC2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[4-[[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(S(=O)(=O)C5CCN(CC6CCN(c7cc8c(cc7F)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5)cc4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C45H46F3N9O6S/c1-24(2)56-25(3)50-41-34(47)18-27(19-38(41)56)40-35(48)22-49-45(53-40)51-28-4-6-29(7-5-28)64(62,63)30-12-14-54(15-13-30)23-26-10-16-55(17-11-26)37-21-32-31(20-33(37)46)43(60)57(44(32)61)36-8-9-39(58)52-42(36)59/h4-7,18-22,24,26,30,36H,8-17,23H2,1-3H3,(H,49,51,53)(H,52,58,59)
InChIKeyPRFXFCUJEUIYGP-UHFFFAOYSA-N
MW897.98 g/mol
LogP6.10
Rot. Bonds10

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

2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[4-[[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione (PubChem CID 170378154) has the molecular formula C45H46F3N9O6S and a molecular weight of 897.98 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[4-[[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[4-[[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione
PubChem CID170378154
Molecular FormulaC45H46F3N9O6S
Molecular Weight897.98 g/mol
Exact Mass897.32
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[4-[[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(S(=O)(=O)C5CCN(CC6CCN(c7cc8c(cc7F)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5)cc4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C45H46F3N9O6S/c1-24(2)56-25(3)50-41-34(47)18-27(19-38(41)56)40-35(48)22-49-45(53-40)51-28-4-6-29(7-5-28)64(62,63)30-12-14-54(15-13-30)23-26-10-16-55(17-11-26)37-21-32-31(20-33(37)46)43(60)57(44(32)61)36-8-9-39(58)52-42(36)59/h4-7,18-22,24,26,30,36H,8-17,23H2,1-3H3,(H,49,51,53)(H,52,58,59)
InChIKeyPRFXFCUJEUIYGP-UHFFFAOYSA-N
XLogP6.10
TPSA179.80 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500897.98
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[4-[[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-1-yl]methyl]piperidin-1-yl]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)-5-fluoro-6-[4-[[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[4-[[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione (CID 170378154) is 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[4-[[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[4-[[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[4-[[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione is Cc1nc2c(F)cc(-c3nc(Nc4ccc(S(=O)(=O)C5CCN(CC6CCN(c7cc8c(cc7F)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5)cc4)ncc3F)cc2n1C(C)C.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[4-[[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione?
The InChIKey is PRFXFCUJEUIYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46F3N9O6S/c1-24(2)56-25(3)50-41-34(47)18-27(19-38(41)56)40-35(48)22-49-45(53-40)51-28-4-6-29(7-5-28)64(62,63)30-12-14-54(15-13-30)23-26-10-16-55(17-11-26)37-21-32-31(20-33(37)46)43(60)57(44(32)61)36-8-9-39(58)52-42(36)59/h4-7,18-22,24,26,30,36H,8-17,23H2,1-3H3,(H,49,51,53)(H,52,58,59).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[4-[[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[4-[[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione has a molecular weight of 897.98 g/mol, XLogP of 6.10, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[4-[[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 170378154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).