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

C48H49ClN10O7 — CID 164851298

About 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

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 (PubChem CID 164851298) has the molecular formula C48H49ClN10O7 and a molecular weight of 913.44 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 164851298
• Molecular Formula: C48H49ClN10O7
• Molecular Weight: 913.44 g/mol
• Exact Mass: 912.35
• IUPAC Name: 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
• SMILES: O=C1CC[C@H](N2C(=O)c3ccc(N4CCN(CC5CCN(C(=O)N6CCC[C@@H](Nc7ncnc8[nH]cc(C(=O)c9ccc(Oc%10ccccc%10)cc9Cl)c78)C6)CC5)CC4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C48H49ClN10O7/c49-38-24-33(66-32-6-2-1-3-7-32)9-11-35(38)42(61)37-25-50-43-41(37)44(52-28-51-43)53-30-5-4-16-58(27-30)48(65)57-17-14-29(15-18-57)26-55-19-21-56(22-20-55)31-8-10-34-36(23-31)47(64)59(46(34)63)39-12-13-40(60)54-45(39)62/h1-3,6-11,23-25,28-30,39H,4-5,12-22,26-27H2,(H,54,60,62)(H2,50,51,52,53)/t30-,39+/m1/s1
• InChIKey: OGIBAONERJUDEG-MFIBOOTFSA-N
• XLogP: 5.57
• TPSA: 193.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	913.44
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is O=C1CC[C@H](N2C(=O)c3ccc(N4CCN(CC5CCN(C(=O)N6CCC[C@@H](Nc7ncnc8[nH]cc(C(=O)c9ccc(Oc%10ccccc%10)cc9Cl)c78)C6)CC5)CC4)cc3C2=O)C(=O)N1.

What is the InChIKey of 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?

The InChIKey is OGIBAONERJUDEG-MFIBOOTFSA-N. The full InChI is InChI=1S/C48H49ClN10O7/c49-38-24-33(66-32-6-2-1-3-7-32)9-11-35(38)42(61)37-25-50-43-41(37)44(52-28-51-43)53-30-5-4-16-58(27-30)48(65)57-17-14-29(15-18-57)26-55-19-21-56(22-20-55)31-8-10-34-36(23-31)47(64)59(46(34)63)39-12-13-40(60)54-45(39)62/h1-3,6-11,23-25,28-30,39H,4-5,12-22,26-27H2,(H,54,60,62)(H2,50,51,52,53)/t30-,39+/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 913.44 g/mol, XLogP of 5.57, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 164851298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).