5-[4-[7-[4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-7-oxoheptyl]piperazin-1-yl]-2-[(3S)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione

C48H50ClN9O7 — CID 166498720

IUPAC5-[4-[7-[4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-7-oxoheptyl]piperazin-1-yl]-2-[(3S)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione
SMILESO=C1CC[C@H](N2C(=O)c3ccc(N4CCN(CCCCCCC(=O)N5CCC(Nc6ncnc7[nH]cc(C(=O)c8ccc(Oc9ccccc9)cc8Cl)c67)CC5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C48H50ClN9O7/c49-38-27-33(65-32-8-4-3-5-9-32)12-14-35(38)43(61)37-28-50-44-42(37)45(52-29-51-44)53-30-17-20-57(21-18-30)41(60)10-6-1-2-7-19-55-22-24-56(25-23-55)31-11-13-34-36(26-31)48(64)58(47(34)63)39-15-16-40(59)54-46(39)62/h3-5,8-9,11-14,26-30,39H,1-2,6-7,10,15-25H2,(H,54,59,62)(H2,50,51,52,53)/t39-/m0/s1
InChIKeyNJIONESSOLTOTJ-KDXMTYKHSA-N
MW900.44 g/mol
LogP6.21
Rot. Bonds15

About 5-[4-[7-[4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-7-oxoheptyl]piperazin-1-yl]-2-[(3S)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione

5-[4-[7-[4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-7-oxoheptyl]piperazin-1-yl]-2-[(3S)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione (PubChem CID 166498720) has the molecular formula C48H50ClN9O7 and a molecular weight of 900.44 g/mol. Its IUPAC name is 5-[4-[7-[4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-7-oxoheptyl]piperazin-1-yl]-2-[(3S)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-[4-[7-[4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-7-oxoheptyl]piperazin-1-yl]-2-[(3S)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione
PubChem CID166498720
Molecular FormulaC48H50ClN9O7
Molecular Weight900.44 g/mol
Exact Mass899.35
IUPAC Name5-[4-[7-[4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-7-oxoheptyl]piperazin-1-yl]-2-[(3S)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione
SMILESO=C1CC[C@H](N2C(=O)c3ccc(N4CCN(CCCCCCC(=O)N5CCC(Nc6ncnc7[nH]cc(C(=O)c8ccc(Oc9ccccc9)cc8Cl)c67)CC5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C48H50ClN9O7/c49-38-27-33(65-32-8-4-3-5-9-32)12-14-35(38)43(61)37-28-50-44-42(37)45(52-29-51-44)53-30-17-20-57(21-18-30)41(60)10-6-1-2-7-19-55-22-24-56(25-23-55)31-11-13-34-36(26-31)48(64)58(47(34)63)39-15-16-40(59)54-46(39)62/h3-5,8-9,11-14,26-30,39H,1-2,6-7,10,15-25H2,(H,54,59,62)(H2,50,51,52,53)/t39-/m0/s1
InChIKeyNJIONESSOLTOTJ-KDXMTYKHSA-N
XLogP6.21
TPSA190.24 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500900.44
LogP ≤ 56.21
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 5-[4-[7-[4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-7-oxoheptyl]piperazin-1-yl]-2-[(3S)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione with MolForge

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Related Compounds

(3S)-3-[6-[4-[6-[4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-6-oxohexyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 164851194
5-[4-[[1-[(3R)-3-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[(3S)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione
CID 164851298
(3S)-3-[6-[4-[6-[4-[[5-[(2-chloro-4-phenoxyphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-6-oxohexyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 164865277
5-[4-[1-[[5-[(3R)-3-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carbonyl]-2-pyridinyl]methyl]piperidin-4-yl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 175488278
CID 164865493
CID 164865493
3-[[4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]azetidine-1-carboxylic acid
CID 175130551
2-[(1S)-1-[(2S,5R)-5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]ethyl]isoindole-1,3-dione
CID 134283422
(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidine-1-carboxamide
CID 167480628
2-[(3S)-2,6-dioxopiperidin-3-yl]-5-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]piperazin-1-yl]isoindole-1,3-dione
CID 170836142
5-[4-(4-aminobutyl)piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;dihydrochloride
CID 166428469
5-[2-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 155677825
2-(2,6-dioxopiperidin-3-yl)-5-[4-(2-hydroxyethyl)piperazin-1-yl]isoindole-1,3-dione
CID 134414030

Frequently Asked Questions

What is the IUPAC name of 5-[4-[7-[4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-7-oxoheptyl]piperazin-1-yl]-2-[(3S)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione?
The IUPAC name of 5-[4-[7-[4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-7-oxoheptyl]piperazin-1-yl]-2-[(3S)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione (CID 166498720) is 5-[4-[7-[4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-7-oxoheptyl]piperazin-1-yl]-2-[(3S)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 5-[4-[7-[4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-7-oxoheptyl]piperazin-1-yl]-2-[(3S)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione?
The canonical SMILES for 5-[4-[7-[4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-7-oxoheptyl]piperazin-1-yl]-2-[(3S)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione is O=C1CC[C@H](N2C(=O)c3ccc(N4CCN(CCCCCCC(=O)N5CCC(Nc6ncnc7[nH]cc(C(=O)c8ccc(Oc9ccccc9)cc8Cl)c67)CC5)CC4)cc3C2=O)C(=O)N1.
What is the InChIKey of 5-[4-[7-[4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-7-oxoheptyl]piperazin-1-yl]-2-[(3S)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione?
The InChIKey is NJIONESSOLTOTJ-KDXMTYKHSA-N. The full InChI is InChI=1S/C48H50ClN9O7/c49-38-27-33(65-32-8-4-3-5-9-32)12-14-35(38)43(61)37-28-50-44-42(37)45(52-29-51-44)53-30-17-20-57(21-18-30)41(60)10-6-1-2-7-19-55-22-24-56(25-23-55)31-11-13-34-36(26-31)48(64)58(47(34)63)39-15-16-40(59)54-46(39)62/h3-5,8-9,11-14,26-30,39H,1-2,6-7,10,15-25H2,(H,54,59,62)(H2,50,51,52,53)/t39-/m0/s1.
What are the key properties of 5-[4-[7-[4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-7-oxoheptyl]piperazin-1-yl]-2-[(3S)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione?
5-[4-[7-[4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-7-oxoheptyl]piperazin-1-yl]-2-[(3S)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione has a molecular weight of 900.44 g/mol, XLogP of 6.21, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[7-[4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-7-oxoheptyl]piperazin-1-yl]-2-[(3S)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 166498720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).