4-[[2-[2-[2-[4-[4-[4-(methylamino)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]piperazin-1-yl]ethoxy]ethoxy]ethoxyamino]methylamino]-2-(2-oxopiperidin-3-yl)isoindole-1,3-dione

C49H60N10O7 — CID 155446036

About 4-[[2-[2-[2-[4-[4-[4-(methylamino)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]piperazin-1-yl]ethoxy]ethoxy]ethoxyamino]methylamino]-2-(2-oxopiperidin-3-yl)isoindole-1,3-dione

4-[[2-[2-[2-[4-[4-[4-(methylamino)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]piperazin-1-yl]ethoxy]ethoxy]ethoxyamino]methylamino]-2-(2-oxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 155446036) has the molecular formula C49H60N10O7 and a molecular weight of 901.08 g/mol. Its IUPAC name is 4-[[2-[2-[2-[4-[4-[4-(methylamino)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]piperazin-1-yl]ethoxy]ethoxy]ethoxyamino]methylamino]-2-(2-oxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[[2-[2-[2-[4-[4-[4-(methylamino)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]piperazin-1-yl]ethoxy]ethoxy]ethoxyamino]methylamino]-2-(2-oxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 155446036
• Molecular Formula: C49H60N10O7
• Molecular Weight: 901.08 g/mol
• Exact Mass: 900.46
• IUPAC Name: 4-[[2-[2-[2-[4-[4-[4-(methylamino)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]piperazin-1-yl]ethoxy]ethoxy]ethoxyamino]methylamino]-2-(2-oxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: CNc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCC(N2CCN(CCOCCOCCONCNc3cccc4c3C(=O)N(C3CCCNC3=O)C4=O)CC2)CC1
• InChI: InChI=1S/C49H60N10O7/c1-50-45-44-40(34-12-18-38(19-13-34)66-37-7-3-2-4-8-37)31-58(46(44)54-32-53-45)36-16-14-35(15-17-36)57-23-21-56(22-24-57)25-26-63-27-28-64-29-30-65-55-33-52-41-10-5-9-39-43(41)49(62)59(48(39)61)42-11-6-20-51-47(42)60/h2-5,7-10,12-13,18-19,31-32,35-36,42,52,55H,6,11,14-17,20-30,33H2,1H3,(H,51,60)(H,50,53,54)
• InChIKey: XNQBFQIIMIKVQB-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 176.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	901.08
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-[2-[4-[4-[4-(methylamino)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]piperazin-1-yl]ethoxy]ethoxy]ethoxyamino]methylamino]-2-(2-oxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[[2-[2-[2-[4-[4-[4-(methylamino)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]piperazin-1-yl]ethoxy]ethoxy]ethoxyamino]methylamino]-2-(2-oxopiperidin-3-yl)isoindole-1,3-dione (CID 155446036) is 4-[[2-[2-[2-[4-[4-[4-(methylamino)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]piperazin-1-yl]ethoxy]ethoxy]ethoxyamino]methylamino]-2-(2-oxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[[2-[2-[2-[4-[4-[4-(methylamino)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]piperazin-1-yl]ethoxy]ethoxy]ethoxyamino]methylamino]-2-(2-oxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[[2-[2-[2-[4-[4-[4-(methylamino)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]piperazin-1-yl]ethoxy]ethoxy]ethoxyamino]methylamino]-2-(2-oxopiperidin-3-yl)isoindole-1,3-dione is CNc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCC(N2CCN(CCOCCOCCONCNc3cccc4c3C(=O)N(C3CCCNC3=O)C4=O)CC2)CC1.

What is the InChIKey of 4-[[2-[2-[2-[4-[4-[4-(methylamino)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]piperazin-1-yl]ethoxy]ethoxy]ethoxyamino]methylamino]-2-(2-oxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is XNQBFQIIMIKVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H60N10O7/c1-50-45-44-40(34-12-18-38(19-13-34)66-37-7-3-2-4-8-37)31-58(46(44)54-32-53-45)36-16-14-35(15-17-36)57-23-21-56(22-24-57)25-26-63-27-28-64-29-30-65-55-33-52-41-10-5-9-39-43(41)49(62)59(48(39)61)42-11-6-20-51-47(42)60/h2-5,7-10,12-13,18-19,31-32,35-36,42,52,55H,6,11,14-17,20-30,33H2,1H3,(H,51,60)(H,50,53,54).

What are the key properties of 4-[[2-[2-[2-[4-[4-[4-(methylamino)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]piperazin-1-yl]ethoxy]ethoxy]ethoxyamino]methylamino]-2-(2-oxopiperidin-3-yl)isoindole-1,3-dione?

4-[[2-[2-[2-[4-[4-[4-(methylamino)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]piperazin-1-yl]ethoxy]ethoxy]ethoxyamino]methylamino]-2-(2-oxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 901.08 g/mol, XLogP of 5.53, 20 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[2-[2-[4-[4-[4-(methylamino)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]piperazin-1-yl]ethoxy]ethoxy]ethoxyamino]methylamino]-2-(2-oxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 155446036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).