2-(2,6-dioxopiperidin-3-yl)-4-[6-[4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]hexoxy]isoindole-1,3-dione

C44H48F2N8O6 — CID 169257426

IUPAC2-(2,6-dioxopiperidin-3-yl)-4-[6-[4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]hexoxy]isoindole-1,3-dione
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(C5CCN(CCCCCCOc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)cn4)ncc3F)cc21
InChIInChI=1S/C44H48F2N8O6/c1-26(2)53-19-21-60-40-31(45)22-29(23-34(40)53)39-32(46)25-48-44(51-39)49-36-12-10-28(24-47-36)27-14-17-52(18-15-27)16-5-3-4-6-20-59-35-9-7-8-30-38(35)43(58)54(42(30)57)33-11-13-37(55)50-41(33)56/h7-10,12,22-27,33H,3-6,11,13-21H2,1-2H3,(H,50,55,56)(H,47,48,49,51)
InChIKeyRVSBJNLQBBDQLV-UHFFFAOYSA-N
MW822.91 g/mol
LogP6.39
Rot. Bonds14

About 2-(2,6-dioxopiperidin-3-yl)-4-[6-[4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]hexoxy]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[6-[4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]hexoxy]isoindole-1,3-dione (PubChem CID 169257426) has the molecular formula C44H48F2N8O6 and a molecular weight of 822.91 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[6-[4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]hexoxy]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-4-[6-[4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]hexoxy]isoindole-1,3-dione
PubChem CID169257426
Molecular FormulaC44H48F2N8O6
Molecular Weight822.91 g/mol
Exact Mass822.37
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-4-[6-[4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]hexoxy]isoindole-1,3-dione
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(C5CCN(CCCCCCOc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)cn4)ncc3F)cc21
InChIInChI=1S/C44H48F2N8O6/c1-26(2)53-19-21-60-40-31(45)22-29(23-34(40)53)39-32(46)25-48-44(51-39)49-36-12-10-28(24-47-36)27-14-17-52(18-15-27)16-5-3-4-6-20-59-35-9-7-8-30-38(35)43(58)54(42(30)57)33-11-13-37(55)50-41(33)56/h7-10,12,22-27,33H,3-6,11,13-21H2,1-2H3,(H,50,55,56)(H,47,48,49,51)
InChIKeyRVSBJNLQBBDQLV-UHFFFAOYSA-N
XLogP6.39
TPSA159.19 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500822.91
LogP ≤ 56.39
H-Bond Donors ≤ 52
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-[6-[4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]hexoxy]isoindole-1,3-dione with MolForge

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Related Compounds

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
3-[6-[4-[[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperazin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155166642
3-[6-[4-[2-[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155166745
Bcl6 protac 1
CID 162366969
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
2-(2,6-Dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[3-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione
CID 153567143
1-[(2S)-butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentyl]piperazin-1-yl]-3-pyridinyl]-3-methylindole-4-carboxamide
CID 166627051
5-methoxy-2-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3S)-1-methylpiperidin-3-yl]benzamide
CID 58522556
5-methoxy-2-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-3-yl)benzamide
CID 58522562
5-methoxy-N-[(3S,4S)-3-methoxy-1-methylpiperidin-4-yl]-2-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 58522586

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[6-[4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]hexoxy]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[6-[4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]hexoxy]isoindole-1,3-dione (CID 169257426) is 2-(2,6-dioxopiperidin-3-yl)-4-[6-[4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]hexoxy]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[6-[4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]hexoxy]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[6-[4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]hexoxy]isoindole-1,3-dione is CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(C5CCN(CCCCCCOc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)cn4)ncc3F)cc21.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[6-[4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]hexoxy]isoindole-1,3-dione?
The InChIKey is RVSBJNLQBBDQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48F2N8O6/c1-26(2)53-19-21-60-40-31(45)22-29(23-34(40)53)39-32(46)25-48-44(51-39)49-36-12-10-28(24-47-36)27-14-17-52(18-15-27)16-5-3-4-6-20-59-35-9-7-8-30-38(35)43(58)54(42(30)57)33-11-13-37(55)50-41(33)56/h7-10,12,22-27,33H,3-6,11,13-21H2,1-2H3,(H,50,55,56)(H,47,48,49,51).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[6-[4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]hexoxy]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-4-[6-[4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]hexoxy]isoindole-1,3-dione has a molecular weight of 822.91 g/mol, XLogP of 6.39, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-4-[6-[4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]hexoxy]isoindole-1,3-dione is sourced from PubChem (CID 169257426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).