2-(2,6-dioxopiperidin-3-yl)-4-[2-[4-[2-[[(1S,3S)-3-[(5-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]ethyl]piperazin-1-yl]ethylamino]isoindole-1,3-dione

C37H50N10O4 — CID 163291616

IUPAC2-(2,6-dioxopiperidin-3-yl)-4-[2-[4-[2-[[(1S,3S)-3-[(5-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]ethyl]piperazin-1-yl]ethylamino]isoindole-1,3-dione
SMILESCCC(CC)c1cc(N[C@H]2CC[C@H](NCCN3CCN(CCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C2)n2nccc2n1
InChIInChI=1S/C37H50N10O4/c1-3-24(4-2)29-23-32(47-31(42-29)12-13-40-47)41-26-9-8-25(22-26)38-14-16-44-18-20-45(21-19-44)17-15-39-28-7-5-6-27-34(28)37(51)46(36(27)50)30-10-11-33(48)43-35(30)49/h5-7,12-13,23-26,30,38-39,41H,3-4,8-11,14-22H2,1-2H3,(H,43,48,49)/t25-,26-,30?/m0/s1
InChIKeyCLQRAHMLHHUIKU-VSIHYXFCSA-N
MW698.87 g/mol
LogP2.69
Rot. Bonds14

About 2-(2,6-dioxopiperidin-3-yl)-4-[2-[4-[2-[[(1S,3S)-3-[(5-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]ethyl]piperazin-1-yl]ethylamino]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[2-[4-[2-[[(1S,3S)-3-[(5-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]ethyl]piperazin-1-yl]ethylamino]isoindole-1,3-dione (PubChem CID 163291616) has the molecular formula C37H50N10O4 and a molecular weight of 698.87 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[2-[4-[2-[[(1S,3S)-3-[(5-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]ethyl]piperazin-1-yl]ethylamino]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-4-[2-[4-[2-[[(1S,3S)-3-[(5-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]ethyl]piperazin-1-yl]ethylamino]isoindole-1,3-dione
PubChem CID163291616
Molecular FormulaC37H50N10O4
Molecular Weight698.87 g/mol
Exact Mass698.40
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-4-[2-[4-[2-[[(1S,3S)-3-[(5-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]ethyl]piperazin-1-yl]ethylamino]isoindole-1,3-dione
SMILESCCC(CC)c1cc(N[C@H]2CC[C@H](NCCN3CCN(CCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C2)n2nccc2n1
InChIInChI=1S/C37H50N10O4/c1-3-24(4-2)29-23-32(47-31(42-29)12-13-40-47)41-26-9-8-25(22-26)38-14-16-44-18-20-45(21-19-44)17-15-39-28-7-5-6-27-34(28)37(51)46(36(27)50)30-10-11-33(48)43-35(30)49/h5-7,12-13,23-26,30,38-39,41H,3-4,8-11,14-22H2,1-2H3,(H,43,48,49)/t25-,26-,30?/m0/s1
InChIKeyCLQRAHMLHHUIKU-VSIHYXFCSA-N
XLogP2.69
TPSA156.31 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.87
LogP ≤ 52.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-(2,6-dioxopiperidin-3-yl)-4-[2-[4-[2-[[(1S,3S)-3-[(5-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]ethyl]piperazin-1-yl]ethylamino]isoindole-1,3-dione with MolForge

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Related Compounds

10-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[(1R,3R)-3-[(5-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]decanamide
CID 156899077
tert-butyl 4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperazine-1-carboxylate
CID 151282849
2-(2,6-dioxopiperidin-3-yl)-4-(2-piperazin-1-ylethylamino)isoindole-1,3-dione
CID 150346621
2-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperazin-1-yl]acetic acid
CID 167163973
2-(2,6-dioxopiperidin-3-yl)-4-[[3-oxo-3-(4-propylpiperazin-1-yl)propyl]amino]isoindole-1,3-dione
CID 149239463
tert-butyl N-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperazin-1-yl]carbamate
CID 155682740
tert-butyl 4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]piperazine-1-carboxylate
CID 177044180
4-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[(3R)-3-[(5-propylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]butanamide
CID 166807891
4-[3-(diethylamino)propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 168941433
4-[7-(cyclohexylamino)heptylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 156788817
2-(2,6-dioxopiperidin-3-yl)-4-[4-[(2-methylpyrimidin-4-yl)amino]butylamino]isoindole-1,3-dione
CID 166426435
4-(7-aminoheptylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;hydrochloride
CID 139211247

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[4-[2-[[(1S,3S)-3-[(5-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]ethyl]piperazin-1-yl]ethylamino]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[4-[2-[[(1S,3S)-3-[(5-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]ethyl]piperazin-1-yl]ethylamino]isoindole-1,3-dione (CID 163291616) is 2-(2,6-dioxopiperidin-3-yl)-4-[2-[4-[2-[[(1S,3S)-3-[(5-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]ethyl]piperazin-1-yl]ethylamino]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[4-[2-[[(1S,3S)-3-[(5-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]ethyl]piperazin-1-yl]ethylamino]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[4-[2-[[(1S,3S)-3-[(5-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]ethyl]piperazin-1-yl]ethylamino]isoindole-1,3-dione is CCC(CC)c1cc(N[C@H]2CC[C@H](NCCN3CCN(CCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C2)n2nccc2n1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[4-[2-[[(1S,3S)-3-[(5-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]ethyl]piperazin-1-yl]ethylamino]isoindole-1,3-dione?
The InChIKey is CLQRAHMLHHUIKU-VSIHYXFCSA-N. The full InChI is InChI=1S/C37H50N10O4/c1-3-24(4-2)29-23-32(47-31(42-29)12-13-40-47)41-26-9-8-25(22-26)38-14-16-44-18-20-45(21-19-44)17-15-39-28-7-5-6-27-34(28)37(51)46(36(27)50)30-10-11-33(48)43-35(30)49/h5-7,12-13,23-26,30,38-39,41H,3-4,8-11,14-22H2,1-2H3,(H,43,48,49)/t25-,26-,30?/m0/s1.
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[4-[2-[[(1S,3S)-3-[(5-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]ethyl]piperazin-1-yl]ethylamino]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-4-[2-[4-[2-[[(1S,3S)-3-[(5-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]ethyl]piperazin-1-yl]ethylamino]isoindole-1,3-dione has a molecular weight of 698.87 g/mol, XLogP of 2.69, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[4-[2-[[(1S,3S)-3-[(5-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]ethyl]piperazin-1-yl]ethylamino]isoindole-1,3-dione is sourced from PubChem (CID 163291616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).