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

C47H49F3N10O6S — CID 169257868

IUPAC2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[3-[4-[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-1-yl]piperidin-1-yl]azetidin-1-yl]isoindole-1,3-dione
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(S(=O)(=O)C5CCN(C6CCN(C7CN(c8cc9c(cc8F)C(=O)N(C8CCC(=O)NC8=O)C9=O)C7)CC6)CC5)cc4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C47H49F3N10O6S/c1-25(2)59-26(3)52-43-36(49)18-27(19-40(43)59)42-37(50)22-51-47(55-42)53-28-4-6-31(7-5-28)67(65,66)32-12-16-56(17-13-32)29-10-14-57(15-11-29)30-23-58(24-30)39-21-34-33(20-35(39)48)45(63)60(46(34)64)38-8-9-41(61)54-44(38)62/h4-7,18-22,25,29-30,32,38H,8-17,23-24H2,1-3H3,(H,51,53,55)(H,54,61,62)
InChIKeyQQDNBWBQSTWBFI-UHFFFAOYSA-N
MW939.03 g/mol
LogP5.54
Rot. Bonds10

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

2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[3-[4-[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-1-yl]piperidin-1-yl]azetidin-1-yl]isoindole-1,3-dione (PubChem CID 169257868) has the molecular formula C47H49F3N10O6S and a molecular weight of 939.03 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[3-[4-[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-1-yl]piperidin-1-yl]azetidin-1-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[3-[4-[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-1-yl]piperidin-1-yl]azetidin-1-yl]isoindole-1,3-dione
PubChem CID169257868
Molecular FormulaC47H49F3N10O6S
Molecular Weight939.03 g/mol
Exact Mass938.35
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[3-[4-[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-1-yl]piperidin-1-yl]azetidin-1-yl]isoindole-1,3-dione
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(S(=O)(=O)C5CCN(C6CCN(C7CN(c8cc9c(cc8F)C(=O)N(C8CCC(=O)NC8=O)C9=O)C7)CC6)CC5)cc4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C47H49F3N10O6S/c1-25(2)59-26(3)52-43-36(49)18-27(19-40(43)59)42-37(50)22-51-47(55-42)53-28-4-6-31(7-5-28)67(65,66)32-12-16-56(17-13-32)29-10-14-57(15-11-29)30-23-58(24-30)39-21-34-33(20-35(39)48)45(63)60(46(34)64)38-8-9-41(61)54-44(38)62/h4-7,18-22,25,29-30,32,38H,8-17,23-24H2,1-3H3,(H,51,53,55)(H,54,61,62)
InChIKeyQQDNBWBQSTWBFI-UHFFFAOYSA-N
XLogP5.54
TPSA183.04 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500939.03
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[3-[4-[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-1-yl]piperidin-1-yl]azetidin-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-[3-[4-[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-1-yl]piperidin-1-yl]azetidin-1-yl]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[3-[4-[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-1-yl]piperidin-1-yl]azetidin-1-yl]isoindole-1,3-dione (CID 169257868) is 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[3-[4-[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-1-yl]piperidin-1-yl]azetidin-1-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[3-[4-[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-1-yl]piperidin-1-yl]azetidin-1-yl]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[3-[4-[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-1-yl]piperidin-1-yl]azetidin-1-yl]isoindole-1,3-dione is Cc1nc2c(F)cc(-c3nc(Nc4ccc(S(=O)(=O)C5CCN(C6CCN(C7CN(c8cc9c(cc8F)C(=O)N(C8CCC(=O)NC8=O)C9=O)C7)CC6)CC5)cc4)ncc3F)cc2n1C(C)C.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[3-[4-[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-1-yl]piperidin-1-yl]azetidin-1-yl]isoindole-1,3-dione?
The InChIKey is QQDNBWBQSTWBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H49F3N10O6S/c1-25(2)59-26(3)52-43-36(49)18-27(19-40(43)59)42-37(50)22-51-47(55-42)53-28-4-6-31(7-5-28)67(65,66)32-12-16-56(17-13-32)29-10-14-57(15-11-29)30-23-58(24-30)39-21-34-33(20-35(39)48)45(63)60(46(34)64)38-8-9-41(61)54-44(38)62/h4-7,18-22,25,29-30,32,38H,8-17,23-24H2,1-3H3,(H,51,53,55)(H,54,61,62).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[3-[4-[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-1-yl]piperidin-1-yl]azetidin-1-yl]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[3-[4-[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-1-yl]piperidin-1-yl]azetidin-1-yl]isoindole-1,3-dione has a molecular weight of 939.03 g/mol, XLogP of 5.54, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[3-[4-[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-1-yl]piperidin-1-yl]azetidin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 169257868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).