2-(2,6-dioxopiperidin-3-yl)-4-[2-[3-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfonyl-3,9-diazaspiro[5.5]undecan-9-yl]-2-oxoethoxy]isoindole-1,3-dione

C45H45F2N9O8S — CID 170375539

IUPAC2-(2,6-dioxopiperidin-3-yl)-4-[2-[3-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfonyl-3,9-diazaspiro[5.5]undecan-9-yl]-2-oxoethoxy]isoindole-1,3-dione
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(S(=O)(=O)N5CCC6(CCN(C(=O)COc7cccc8c7C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5)cc4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C45H45F2N9O8S/c1-25(2)55-26(3)49-40-31(46)21-27(22-34(40)55)39-32(47)23-48-44(52-39)50-28-7-9-29(10-8-28)65(62,63)54-19-15-45(16-20-54)13-17-53(18-14-45)37(58)24-64-35-6-4-5-30-38(35)43(61)56(42(30)60)33-11-12-36(57)51-41(33)59/h4-10,21-23,25,33H,11-20,24H2,1-3H3,(H,48,50,52)(H,51,57,59)
InChIKeySHMQDTLLAQDHLS-UHFFFAOYSA-N
MW909.97 g/mol
LogP5.28
Rot. Bonds10

About 2-(2,6-dioxopiperidin-3-yl)-4-[2-[3-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfonyl-3,9-diazaspiro[5.5]undecan-9-yl]-2-oxoethoxy]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[2-[3-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfonyl-3,9-diazaspiro[5.5]undecan-9-yl]-2-oxoethoxy]isoindole-1,3-dione (PubChem CID 170375539) has the molecular formula C45H45F2N9O8S and a molecular weight of 909.97 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[2-[3-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfonyl-3,9-diazaspiro[5.5]undecan-9-yl]-2-oxoethoxy]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-4-[2-[3-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfonyl-3,9-diazaspiro[5.5]undecan-9-yl]-2-oxoethoxy]isoindole-1,3-dione
PubChem CID170375539
Molecular FormulaC45H45F2N9O8S
Molecular Weight909.97 g/mol
Exact Mass909.31
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-4-[2-[3-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfonyl-3,9-diazaspiro[5.5]undecan-9-yl]-2-oxoethoxy]isoindole-1,3-dione
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(S(=O)(=O)N5CCC6(CCN(C(=O)COc7cccc8c7C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5)cc4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C45H45F2N9O8S/c1-25(2)55-26(3)49-40-31(46)21-27(22-34(40)55)39-32(47)23-48-44(52-39)50-28-7-9-29(10-8-28)65(62,63)54-19-15-45(16-20-54)13-17-53(18-14-45)37(58)24-64-35-6-4-5-30-38(35)43(61)56(42(30)60)33-11-12-36(57)51-41(33)59/h4-10,21-23,25,33H,11-20,24H2,1-3H3,(H,48,50,52)(H,51,57,59)
InChIKeySHMQDTLLAQDHLS-UHFFFAOYSA-N
XLogP5.28
TPSA206.10 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500909.97
LogP ≤ 55.28
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)-4-[2-[3-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfonyl-3,9-diazaspiro[5.5]undecan-9-yl]-2-oxoethoxy]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-[3-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfonyl-3,9-diazaspiro[5.5]undecan-9-yl]-2-oxoethoxy]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[3-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfonyl-3,9-diazaspiro[5.5]undecan-9-yl]-2-oxoethoxy]isoindole-1,3-dione (CID 170375539) is 2-(2,6-dioxopiperidin-3-yl)-4-[2-[3-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfonyl-3,9-diazaspiro[5.5]undecan-9-yl]-2-oxoethoxy]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[3-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfonyl-3,9-diazaspiro[5.5]undecan-9-yl]-2-oxoethoxy]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[3-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfonyl-3,9-diazaspiro[5.5]undecan-9-yl]-2-oxoethoxy]isoindole-1,3-dione is Cc1nc2c(F)cc(-c3nc(Nc4ccc(S(=O)(=O)N5CCC6(CCN(C(=O)COc7cccc8c7C(=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)-4-[2-[3-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfonyl-3,9-diazaspiro[5.5]undecan-9-yl]-2-oxoethoxy]isoindole-1,3-dione?
The InChIKey is SHMQDTLLAQDHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H45F2N9O8S/c1-25(2)55-26(3)49-40-31(46)21-27(22-34(40)55)39-32(47)23-48-44(52-39)50-28-7-9-29(10-8-28)65(62,63)54-19-15-45(16-20-54)13-17-53(18-14-45)37(58)24-64-35-6-4-5-30-38(35)43(61)56(42(30)60)33-11-12-36(57)51-41(33)59/h4-10,21-23,25,33H,11-20,24H2,1-3H3,(H,48,50,52)(H,51,57,59).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[3-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfonyl-3,9-diazaspiro[5.5]undecan-9-yl]-2-oxoethoxy]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-4-[2-[3-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfonyl-3,9-diazaspiro[5.5]undecan-9-yl]-2-oxoethoxy]isoindole-1,3-dione has a molecular weight of 909.97 g/mol, XLogP of 5.28, 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)-4-[2-[3-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfonyl-3,9-diazaspiro[5.5]undecan-9-yl]-2-oxoethoxy]isoindole-1,3-dione is sourced from PubChem (CID 170375539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).