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

C42H45N11O4 — CID 164588134

About 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-[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 164588134) has the molecular formula C42H45N11O4 and a molecular weight of 767.90 g/mol. Its IUPAC name is 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-[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: 164588134
• Molecular Formula: C42H45N11O4
• Molecular Weight: 767.90 g/mol
• Exact Mass: 767.37
• IUPAC Name: 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#CCCn1cc(-c2nc(Nc3ccc(C4CCN(CCCCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)nc3[nH]ccc23)cn1
• InChI: InChI=1S/C42H45N11O4/c43-18-6-22-52-26-29(25-46-52)37-32-15-20-45-38(32)50-42(49-37)47-30-11-9-27(10-12-30)28-16-23-51(24-17-28)21-4-2-1-3-19-44-33-8-5-7-31-36(33)41(57)53(40(31)56)34-13-14-35(54)48-39(34)55/h5,7-12,15,20,25-26,28,34,44H,1-4,6,13-14,16-17,19,21-24H2,(H,48,54,55)(H2,45,47,49,50)
• InChIKey: AGYBOKCASIXOSW-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 194.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	767.90
LogP ≤ 5	5.73
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-[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-[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 164588134) is 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-[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-[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#CCCn1cc(-c2nc(Nc3ccc(C4CCN(CCCCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)nc3[nH]ccc23)cn1.

What is the InChIKey of 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 AGYBOKCASIXOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45N11O4/c43-18-6-22-52-26-29(25-46-52)37-32-15-20-45-38(32)50-42(49-37)47-30-11-9-27(10-12-30)28-16-23-51(24-17-28)21-4-2-1-3-19-44-33-8-5-7-31-36(33)41(57)53(40(31)56)34-13-14-35(54)48-39(34)55/h5,7-12,15,20,25-26,28,34,44H,1-4,6,13-14,16-17,19,21-24H2,(H,48,54,55)(H2,45,47,49,50).

What are the key properties of 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-[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 767.90 g/mol, XLogP of 5.73, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 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 164588134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).