2-(2,6-dioxopiperidin-3-yl)-4-[9-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-9-oxononoxy]isoindole-1,3-dione

C40H45F3N8O8 — CID 146552504

IUPAC2-(2,6-dioxopiperidin-3-yl)-4-[9-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-9-oxononoxy]isoindole-1,3-dione
SMILESCNc1nc(Nc2ccc(C(=O)N3CCN(C(=O)CCCCCCCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2OC)ncc1C(F)(F)F
InChIInChI=1S/C40H45F3N8O8/c1-44-34-26(40(41,42)43)23-45-39(48-34)46-27-14-13-24(22-30(27)58-2)36(55)50-19-17-49(18-20-50)32(53)12-7-5-3-4-6-8-21-59-29-11-9-10-25-33(29)38(57)51(37(25)56)28-15-16-31(52)47-35(28)54/h9-11,13-14,22-23,28H,3-8,12,15-21H2,1-2H3,(H,47,52,54)(H2,44,45,46,48)
InChIKeyNYPHRQAECJKOJL-UHFFFAOYSA-N
MW822.84 g/mol
LogP4.78
Rot. Bonds16

About 2-(2,6-dioxopiperidin-3-yl)-4-[9-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-9-oxononoxy]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[9-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-9-oxononoxy]isoindole-1,3-dione (PubChem CID 146552504) has the molecular formula C40H45F3N8O8 and a molecular weight of 822.84 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[9-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-9-oxononoxy]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-4-[9-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-9-oxononoxy]isoindole-1,3-dione
PubChem CID146552504
Molecular FormulaC40H45F3N8O8
Molecular Weight822.84 g/mol
Exact Mass822.33
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-4-[9-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-9-oxononoxy]isoindole-1,3-dione
SMILESCNc1nc(Nc2ccc(C(=O)N3CCN(C(=O)CCCCCCCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2OC)ncc1C(F)(F)F
InChIInChI=1S/C40H45F3N8O8/c1-44-34-26(40(41,42)43)23-45-39(48-34)46-27-14-13-24(22-30(27)58-2)36(55)50-19-17-49(18-20-50)32(53)12-7-5-3-4-6-8-21-59-29-11-9-10-25-33(29)38(57)51(37(25)56)28-15-16-31(52)47-35(28)54/h9-11,13-14,22-23,28H,3-8,12,15-21H2,1-2H3,(H,47,52,54)(H2,44,45,46,48)
InChIKeyNYPHRQAECJKOJL-UHFFFAOYSA-N
XLogP4.78
TPSA192.47 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.84
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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-[9-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-9-oxononoxy]isoindole-1,3-dione with MolForge

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Related Compounds

Ifebemtinib
CID 46207957
3-[3-oxo-7-[[4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 67334013
Bcl6 protac 1
CID 162366969
3-[7-[[4-[[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156014087
4-[[(7R)-8-Cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-ethoxy-N-(1-methyl-4-piperidyl)benzamide
CID 58009759
3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 58522530
N-[2-[2-[2-[3-[[2-(2,6-Dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]-3-methoxy-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 137628657
[4-[[4-(ethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-3-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
CID 142436021
N-(2-{[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]oxy}ethyl)-3-[3-(4-{[4-({[3-(N-methylmethanesulfonamido)phenyl]methyl}amino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}phenoxy)propoxy]propanamide
CID 146309712
N-(2-{[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]oxy}ethyl)-3-{2-[2-(4-{[4-({[3-(N-methylmethanesulfonamido)phenyl]methyl}amino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}phenoxy)ethoxy]ethoxy}propanamide
CID 146309721
N-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]-3-[2-[2-[2-[2-[4-[[4-[[3-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide
CID 146309726
9-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]nonanamide
CID 146396697

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[9-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-9-oxononoxy]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[9-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-9-oxononoxy]isoindole-1,3-dione (CID 146552504) is 2-(2,6-dioxopiperidin-3-yl)-4-[9-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-9-oxononoxy]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[9-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-9-oxononoxy]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[9-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-9-oxononoxy]isoindole-1,3-dione is CNc1nc(Nc2ccc(C(=O)N3CCN(C(=O)CCCCCCCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2OC)ncc1C(F)(F)F.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[9-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-9-oxononoxy]isoindole-1,3-dione?
The InChIKey is NYPHRQAECJKOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45F3N8O8/c1-44-34-26(40(41,42)43)23-45-39(48-34)46-27-14-13-24(22-30(27)58-2)36(55)50-19-17-49(18-20-50)32(53)12-7-5-3-4-6-8-21-59-29-11-9-10-25-33(29)38(57)51(37(25)56)28-15-16-31(52)47-35(28)54/h9-11,13-14,22-23,28H,3-8,12,15-21H2,1-2H3,(H,47,52,54)(H2,44,45,46,48).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[9-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-9-oxononoxy]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-4-[9-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-9-oxononoxy]isoindole-1,3-dione has a molecular weight of 822.84 g/mol, XLogP of 4.78, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-4-[9-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-9-oxononoxy]isoindole-1,3-dione is sourced from PubChem (CID 146552504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).