(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

C47H50ClN9O6 — CID 164851194

IUPAC(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
SMILESO=C1CC[C@H](N2Cc3cc(N4CCN(CCCCCC(=O)N5CCC(Nc6ncnc7[nH]cc(C(=O)c8ccc(Oc9ccccc9)cc8Cl)c67)CC5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C47H50ClN9O6/c48-38-26-34(63-33-7-3-1-4-8-33)11-13-36(38)43(60)37-27-49-44-42(37)45(51-29-50-44)52-31-16-19-56(20-17-31)41(59)9-5-2-6-18-54-21-23-55(24-22-54)32-10-12-35-30(25-32)28-57(47(35)62)39-14-15-40(58)53-46(39)61/h1,3-4,7-8,10-13,25-27,29,31,39H,2,5-6,9,14-24,28H2,(H,53,58,61)(H2,49,50,51,52)/t39-/m0/s1
InChIKeyUWYUAEDFMNKISY-KDXMTYKHSA-N
MW872.43 g/mol
LogP6.18
Rot. Bonds14

About (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

(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 (PubChem CID 164851194) has the molecular formula C47H50ClN9O6 and a molecular weight of 872.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID164851194
Molecular FormulaC47H50ClN9O6
Molecular Weight872.43 g/mol
Exact Mass871.36
IUPAC Name(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
SMILESO=C1CC[C@H](N2Cc3cc(N4CCN(CCCCCC(=O)N5CCC(Nc6ncnc7[nH]cc(C(=O)c8ccc(Oc9ccccc9)cc8Cl)c67)CC5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C47H50ClN9O6/c48-38-26-34(63-33-7-3-1-4-8-33)11-13-36(38)43(60)37-27-49-44-42(37)45(51-29-50-44)52-31-16-19-56(20-17-31)41(59)9-5-2-6-18-54-21-23-55(24-22-54)32-10-12-35-30(25-32)28-57(47(35)62)39-14-15-40(58)53-46(39)61/h1,3-4,7-8,10-13,25-27,29,31,39H,2,5-6,9,14-24,28H2,(H,53,58,61)(H2,49,50,51,52)/t39-/m0/s1
InChIKeyUWYUAEDFMNKISY-KDXMTYKHSA-N
XLogP6.18
TPSA173.17 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500872.43
LogP ≤ 56.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
(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-[(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
CID 164865493
CID 164865493
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
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
3-[6-[4-[2-[4-[4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]piperidine-1-carbonyl]piperazin-1-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167480476
3-[6-[4-[3-[4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]piperidin-1-yl]propyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170158736
3-[6-[4-[5-[4-(2-hydroxy-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170450341
[[4-amino-6-[[1-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]piperidine-1-carbonyl]piperidin-3-yl]amino]pyrimidin-5-yl]-(4-phenoxyphenyl)methylidene]azanium
CID 167479835
3-[3-oxo-6-[4-(piperidine-1-carbonyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 167479649
3-[6-[4-[2-[4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]piperazin-1-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170158676

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1CC[C@H](N2Cc3cc(N4CCN(CCCCCC(=O)N5CCC(Nc6ncnc7[nH]cc(C(=O)c8ccc(Oc9ccccc9)cc8Cl)c67)CC5)CC4)ccc3C2=O)C(=O)N1.
What is the InChIKey of (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?
The InChIKey is UWYUAEDFMNKISY-KDXMTYKHSA-N. The full InChI is InChI=1S/C47H50ClN9O6/c48-38-26-34(63-33-7-3-1-4-8-33)11-13-36(38)43(60)37-27-49-44-42(37)45(51-29-50-44)52-31-16-19-56(20-17-31)41(59)9-5-2-6-18-54-21-23-55(24-22-54)32-10-12-35-30(25-32)28-57(47(35)62)39-14-15-40(58)53-46(39)61/h1,3-4,7-8,10-13,25-27,29,31,39H,2,5-6,9,14-24,28H2,(H,53,58,61)(H2,49,50,51,52)/t39-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 872.43 g/mol, XLogP of 6.18, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 164851194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).