3-cyclopentyl-3-[4-[2-[4-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]piperidin-4-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile

C47H53N11O4 — CID 164588079

About 3-cyclopentyl-3-[4-[2-[4-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]piperidin-4-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile

3-cyclopentyl-3-[4-[2-[4-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]piperidin-4-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile (PubChem CID 164588079) has the molecular formula C47H53N11O4 and a molecular weight of 836.01 g/mol. Its IUPAC name is 3-cyclopentyl-3-[4-[2-[4-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]piperidin-4-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-cyclopentyl-3-[4-[2-[4-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]piperidin-4-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
• PubChem CID: 164588079
• Molecular Formula: C47H53N11O4
• Molecular Weight: 836.01 g/mol
• Exact Mass: 835.43
• IUPAC Name: 3-cyclopentyl-3-[4-[2-[4-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]piperidin-4-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
• SMILES: N#CCC(C1CCCC1)n1cc(-c2nc(Nc3ccc(C4CCN(CCCCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)nc3[nH]ccc23)cn1
• InChI: InChI=1S/C47H53N11O4/c48-22-18-38(32-8-3-4-9-32)57-29-33(28-51-57)42-36-19-24-50-43(36)55-47(54-42)52-34-14-12-30(13-15-34)31-20-26-56(27-21-31)25-6-2-1-5-23-49-37-11-7-10-35-41(37)46(62)58(45(35)61)39-16-17-40(59)53-44(39)60/h7,10-15,19,24,28-29,31-32,38-39,49H,1-6,8-9,16-18,20-21,23,25-27H2,(H,53,59,60)(H2,50,52,54,55)
• InChIKey: OQNMHNCMBDXPCD-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 194.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	836.01
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-3-[4-[2-[4-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]piperidin-4-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?

The IUPAC name of 3-cyclopentyl-3-[4-[2-[4-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]piperidin-4-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile (CID 164588079) is 3-cyclopentyl-3-[4-[2-[4-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]piperidin-4-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile.

What is the SMILES notation for 3-cyclopentyl-3-[4-[2-[4-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]piperidin-4-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?

The canonical SMILES for 3-cyclopentyl-3-[4-[2-[4-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]piperidin-4-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile is N#CCC(C1CCCC1)n1cc(-c2nc(Nc3ccc(C4CCN(CCCCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)nc3[nH]ccc23)cn1.

What is the InChIKey of 3-cyclopentyl-3-[4-[2-[4-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]piperidin-4-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?

The InChIKey is OQNMHNCMBDXPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H53N11O4/c48-22-18-38(32-8-3-4-9-32)57-29-33(28-51-57)42-36-19-24-50-43(36)55-47(54-42)52-34-14-12-30(13-15-34)31-20-26-56(27-21-31)25-6-2-1-5-23-49-37-11-7-10-35-41(37)46(62)58(45(35)61)39-16-17-40(59)53-44(39)60/h7,10-15,19,24,28-29,31-32,38-39,49H,1-6,8-9,16-18,20-21,23,25-27H2,(H,53,59,60)(H2,50,52,54,55).

What are the key properties of 3-cyclopentyl-3-[4-[2-[4-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]piperidin-4-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?

3-cyclopentyl-3-[4-[2-[4-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]piperidin-4-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile has a molecular weight of 836.01 g/mol, XLogP of 7.46, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopentyl-3-[4-[2-[4-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]piperidin-4-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 164588079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).