N-[1-[3-[6-[amino-[(Z)-2-amino-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopent-1-enyl]amino]hexoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide

C47H55N13O6 — CID 169188642

About N-[1-[3-[6-[amino-[(Z)-2-amino-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopent-1-enyl]amino]hexoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide

N-[1-[3-[6-[amino-[(Z)-2-amino-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopent-1-enyl]amino]hexoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide (PubChem CID 169188642) has the molecular formula C47H55N13O6 and a molecular weight of 898.04 g/mol. Its IUPAC name is N-[1-[3-[6-[amino-[(Z)-2-amino-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopent-1-enyl]amino]hexoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide.

Molecular Properties

• Compound Name: N-[1-[3-[6-[amino-[(Z)-2-amino-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopent-1-enyl]amino]hexoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
• PubChem CID: 169188642
• Molecular Formula: C47H55N13O6
• Molecular Weight: 898.04 g/mol
• Exact Mass: 897.44
• IUPAC Name: N-[1-[3-[6-[amino-[(Z)-2-amino-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopent-1-enyl]amino]hexoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
• SMILES: CC(NC(=O)c1cccc(NCc2nnc(-c3ccncn3)n2C)c1)c1cccc(OCCCCCCN(N)/C=C(\N)CCC(=O)Nc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)c1
• InChI: InChI=1S/C47H55N13O6/c1-30(53-45(63)32-11-7-12-34(24-32)51-26-41-56-57-44(58(41)2)39-20-21-50-29-52-39)31-10-8-13-35(25-31)66-23-6-4-3-5-22-59(49)27-33(48)16-18-42(61)54-38-15-9-14-36-37(38)28-60(47(36)65)40-17-19-43(62)55-46(40)64/h7-15,20-21,24-25,27,29-30,40,51H,3-6,16-19,22-23,26,28,48-49H2,1-2H3,(H,53,63)(H,54,61)(H,55,62,64)/b33-27-
• InChIKey: UYVHZLNICJSHAS-KGGMANCPSA-N
• XLogP: 4.47
• TPSA: 257.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	898.04
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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 N-[1-[3-[6-[amino-[(Z)-2-amino-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopent-1-enyl]amino]hexoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?

The IUPAC name of N-[1-[3-[6-[amino-[(Z)-2-amino-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopent-1-enyl]amino]hexoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide (CID 169188642) is N-[1-[3-[6-[amino-[(Z)-2-amino-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopent-1-enyl]amino]hexoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide.

What is the SMILES notation for N-[1-[3-[6-[amino-[(Z)-2-amino-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopent-1-enyl]amino]hexoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?

The canonical SMILES for N-[1-[3-[6-[amino-[(Z)-2-amino-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopent-1-enyl]amino]hexoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide is CC(NC(=O)c1cccc(NCc2nnc(-c3ccncn3)n2C)c1)c1cccc(OCCCCCCN(N)/C=C(\N)CCC(=O)Nc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)c1.

What is the InChIKey of N-[1-[3-[6-[amino-[(Z)-2-amino-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopent-1-enyl]amino]hexoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?

The InChIKey is UYVHZLNICJSHAS-KGGMANCPSA-N. The full InChI is InChI=1S/C47H55N13O6/c1-30(53-45(63)32-11-7-12-34(24-32)51-26-41-56-57-44(58(41)2)39-20-21-50-29-52-39)31-10-8-13-35(25-31)66-23-6-4-3-5-22-59(49)27-33(48)16-18-42(61)54-38-15-9-14-36-37(38)28-60(47(36)65)40-17-19-43(62)55-46(40)64/h7-15,20-21,24-25,27,29-30,40,51H,3-6,16-19,22-23,26,28,48-49H2,1-2H3,(H,53,63)(H,54,61)(H,55,62,64)/b33-27-.

What are the key properties of N-[1-[3-[6-[amino-[(Z)-2-amino-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopent-1-enyl]amino]hexoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?

N-[1-[3-[6-[amino-[(Z)-2-amino-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopent-1-enyl]amino]hexoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide has a molecular weight of 898.04 g/mol, XLogP of 4.47, 21 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-[6-[amino-[(Z)-2-amino-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopent-1-enyl]amino]hexoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide is sourced from PubChem (CID 169188642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).