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

C53H52ClN11O7 — CID 175488278

About 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

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 (PubChem CID 175488278) has the molecular formula C53H52ClN11O7 and a molecular weight of 990.52 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 175488278
• Molecular Formula: C53H52ClN11O7
• Molecular Weight: 990.52 g/mol
• Exact Mass: 989.37
• IUPAC Name: 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
• SMILES: O=C1CCC(N2C(=O)c3ccc(N4CCN(C5CCN(Cc6ccc(C(=O)N7CCC[C@@H](Nc8ncnc9[nH]cc(C(=O)c%10ccc(Oc%11ccccc%11)cc%10Cl)c89)C7)cn6)CC5)CC4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C53H52ClN11O7/c54-43-26-38(72-37-6-2-1-3-7-37)11-13-40(43)47(67)42-28-56-48-46(42)49(58-31-57-48)59-34-5-4-18-64(30-34)51(69)32-8-9-33(55-27-32)29-61-19-16-35(17-20-61)62-21-23-63(24-22-62)36-10-12-39-41(25-36)53(71)65(52(39)70)44-14-15-45(66)60-50(44)68/h1-3,6-13,25-28,31,34-35,44H,4-5,14-24,29-30H2,(H,60,66,68)(H2,56,57,58,59)/t34-,44?/m1/s1
• InChIKey: AMMVIPMIATUMFO-RDBYUOFBSA-N
• XLogP: 5.93
• TPSA: 206.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	990.52
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is O=C1CCC(N2C(=O)c3ccc(N4CCN(C5CCN(Cc6ccc(C(=O)N7CCC[C@@H](Nc8ncnc9[nH]cc(C(=O)c%10ccc(Oc%11ccccc%11)cc%10Cl)c89)C7)cn6)CC5)CC4)cc3C2=O)C(=O)N1.

What is the InChIKey of 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?

The InChIKey is AMMVIPMIATUMFO-RDBYUOFBSA-N. The full InChI is InChI=1S/C53H52ClN11O7/c54-43-26-38(72-37-6-2-1-3-7-37)11-13-40(43)47(67)42-28-56-48-46(42)49(58-31-57-48)59-34-5-4-18-64(30-34)51(69)32-8-9-33(55-27-32)29-61-19-16-35(17-20-61)62-21-23-63(24-22-62)36-10-12-39-41(25-36)53(71)65(52(39)70)44-14-15-45(66)60-50(44)68/h1-3,6-13,25-28,31,34-35,44H,4-5,14-24,29-30H2,(H,60,66,68)(H2,56,57,58,59)/t34-,44?/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 990.52 g/mol, XLogP of 5.93, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 175488278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).