2-(2,6-dioxopiperidin-3-yl)-5-[6-[[(2R,3S)-1-[3-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]-2-methylazetidin-3-yl]methylsulfonyl]hexylamino]isoindole-1,3-dione

C46H57N9O7S — CID 166465727

IUPAC2-(2,6-dioxopiperidin-3-yl)-5-[6-[[(2R,3S)-1-[3-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]-2-methylazetidin-3-yl]methylsulfonyl]hexylamino]isoindole-1,3-dione
SMILESCOC1CCN(c2nccc(Nc3cc4c(C(C)C)ccc(N5C[C@H](CS(=O)(=O)CCCCCCNc6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)[C@H]5C)c4cn3)n2)CC1
InChIInChI=1S/C46H57N9O7S/c1-28(2)33-11-12-38(37-25-49-41(24-35(33)37)50-40-15-19-48-46(51-40)53-20-16-32(62-4)17-21-53)54-26-30(29(54)3)27-63(60,61)22-8-6-5-7-18-47-31-9-10-34-36(23-31)45(59)55(44(34)58)39-13-14-42(56)52-43(39)57/h9-12,15,19,23-25,28-30,32,39,47H,5-8,13-14,16-18,20-22,26-27H2,1-4H3,(H,52,56,57)(H,48,49,50,51)/t29-,30-,39?/m1/s1
InChIKeyZHJUFGRMATWHDL-YYRCAHJMSA-N
MW880.08 g/mol
LogP5.82
Rot. Bonds17

About 2-(2,6-dioxopiperidin-3-yl)-5-[6-[[(2R,3S)-1-[3-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]-2-methylazetidin-3-yl]methylsulfonyl]hexylamino]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[6-[[(2R,3S)-1-[3-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]-2-methylazetidin-3-yl]methylsulfonyl]hexylamino]isoindole-1,3-dione (PubChem CID 166465727) has the molecular formula C46H57N9O7S and a molecular weight of 880.08 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[6-[[(2R,3S)-1-[3-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]-2-methylazetidin-3-yl]methylsulfonyl]hexylamino]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-5-[6-[[(2R,3S)-1-[3-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]-2-methylazetidin-3-yl]methylsulfonyl]hexylamino]isoindole-1,3-dione
PubChem CID166465727
Molecular FormulaC46H57N9O7S
Molecular Weight880.08 g/mol
Exact Mass879.41
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-5-[6-[[(2R,3S)-1-[3-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]-2-methylazetidin-3-yl]methylsulfonyl]hexylamino]isoindole-1,3-dione
SMILESCOC1CCN(c2nccc(Nc3cc4c(C(C)C)ccc(N5C[C@H](CS(=O)(=O)CCCCCCNc6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)[C@H]5C)c4cn3)n2)CC1
InChIInChI=1S/C46H57N9O7S/c1-28(2)33-11-12-38(37-25-49-41(24-35(33)37)50-40-15-19-48-46(51-40)53-20-16-32(62-4)17-21-53)54-26-30(29(54)3)27-63(60,61)22-8-6-5-7-18-47-31-9-10-34-36(23-31)45(59)55(44(34)58)39-13-14-42(56)52-43(39)57/h9-12,15,19,23-25,28-30,32,39,47H,5-8,13-14,16-18,20-22,26-27H2,1-4H3,(H,52,56,57)(H,48,49,50,51)/t29-,30-,39?/m1/s1
InChIKeyZHJUFGRMATWHDL-YYRCAHJMSA-N
XLogP5.82
TPSA196.13 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500880.08
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

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)-5-[6-[[(2R,3S)-1-[3-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]-2-methylazetidin-3-yl]methylsulfonyl]hexylamino]isoindole-1,3-dione with MolForge

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Related Compounds

(3R,4S)-1-[4-[[8-[(2R,3S)-3-(ethylsulfonylmethyl)-2-methylazetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-4-methoxypiperidin-3-ol
CID 156550570
2-(2,6-dioxopiperidin-3-yl)-5-[2-[3-[4-[2-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethylamino]ethylamino]phenoxy]propylamino]ethylamino]isoindole-1,3-dione
CID 135175089
2-[1-[4-[[8-[(2R,3S)-3-(ethylsulfonylmethyl)-2-methylazetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-3-fluoropiperidin-4-yl]oxyethanol
CID 156538458
N-[2-[(3R,4S)-3-fluoro-4-(methylamino)piperidin-1-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine
CID 156550635
N-[(2R,3S)-1-[3-[[2-(3-fluoro-4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]-2-methylazetidin-3-yl]-N-methylethanesulfonamide
CID 170048998
CID 174037888
CID 174037888
(2S,4R)-2-methyl-1-[4-[[8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol
CID 156550522
1-[(2S)-2-[3-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(trifluoromethylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]azetidin-1-yl]prop-2-en-1-one
CID 166465788
N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-8-[3-[(methylsulfonimidoyl)methyl]azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-amine
CID 167362049
N-[3-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]but-2-ynamide
CID 166466016
N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-8-(3-methylazetidin-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-amine
CID 156550602
1-[(2S)-2-[3-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(trifluoromethylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]azepan-1-yl]prop-2-en-1-one
CID 166465608

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[6-[[(2R,3S)-1-[3-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]-2-methylazetidin-3-yl]methylsulfonyl]hexylamino]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[6-[[(2R,3S)-1-[3-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]-2-methylazetidin-3-yl]methylsulfonyl]hexylamino]isoindole-1,3-dione (CID 166465727) is 2-(2,6-dioxopiperidin-3-yl)-5-[6-[[(2R,3S)-1-[3-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]-2-methylazetidin-3-yl]methylsulfonyl]hexylamino]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[6-[[(2R,3S)-1-[3-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]-2-methylazetidin-3-yl]methylsulfonyl]hexylamino]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[6-[[(2R,3S)-1-[3-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]-2-methylazetidin-3-yl]methylsulfonyl]hexylamino]isoindole-1,3-dione is COC1CCN(c2nccc(Nc3cc4c(C(C)C)ccc(N5C[C@H](CS(=O)(=O)CCCCCCNc6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)[C@H]5C)c4cn3)n2)CC1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[6-[[(2R,3S)-1-[3-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]-2-methylazetidin-3-yl]methylsulfonyl]hexylamino]isoindole-1,3-dione?
The InChIKey is ZHJUFGRMATWHDL-YYRCAHJMSA-N. The full InChI is InChI=1S/C46H57N9O7S/c1-28(2)33-11-12-38(37-25-49-41(24-35(33)37)50-40-15-19-48-46(51-40)53-20-16-32(62-4)17-21-53)54-26-30(29(54)3)27-63(60,61)22-8-6-5-7-18-47-31-9-10-34-36(23-31)45(59)55(44(34)58)39-13-14-42(56)52-43(39)57/h9-12,15,19,23-25,28-30,32,39,47H,5-8,13-14,16-18,20-22,26-27H2,1-4H3,(H,52,56,57)(H,48,49,50,51)/t29-,30-,39?/m1/s1.
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[6-[[(2R,3S)-1-[3-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]-2-methylazetidin-3-yl]methylsulfonyl]hexylamino]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-5-[6-[[(2R,3S)-1-[3-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]-2-methylazetidin-3-yl]methylsulfonyl]hexylamino]isoindole-1,3-dione has a molecular weight of 880.08 g/mol, XLogP of 5.82, 17 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-5-[6-[[(2R,3S)-1-[3-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]-2-methylazetidin-3-yl]methylsulfonyl]hexylamino]isoindole-1,3-dione is sourced from PubChem (CID 166465727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).