N-[(1R)-1-[3-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide;hydrochloride

C47H53ClN12O5 — CID 164593140

About N-[(1R)-1-[3-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide;hydrochloride

N-[(1R)-1-[3-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide;hydrochloride (PubChem CID 164593140) has the molecular formula C47H53ClN12O5 and a molecular weight of 901.47 g/mol. Its IUPAC name is N-[(1R)-1-[3-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide;hydrochloride.

Molecular Properties

• Compound Name: N-[(1R)-1-[3-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide;hydrochloride
• PubChem CID: 164593140
• Molecular Formula: C47H53ClN12O5
• Molecular Weight: 901.47 g/mol
• Exact Mass: 900.40
• IUPAC Name: N-[(1R)-1-[3-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide;hydrochloride
• SMILES: C[C@@H](NC(=O)c1cccc(NCc2nnc(-c3ccncn3)n2C)c1)c1cccc(C(=O)N2CCC(CN3CCN(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)c1.Cl
• InChI: InChI=1S/C47H52N12O5.ClH/c1-30(51-44(61)33-6-4-8-36(24-33)49-26-41-53-54-43(55(41)2)39-13-16-48-29-50-39)32-5-3-7-34(23-32)46(63)58-17-14-31(15-18-58)27-56-19-21-57(22-20-56)37-9-10-38-35(25-37)28-59(47(38)64)40-11-12-42(60)52-45(40)62;/h3-10,13,16,23-25,29-31,40,49H,11-12,14-15,17-22,26-28H2,1-2H3,(H,51,61)(H,52,60,62);1H/t30-,40?;/m1./s1
• InChIKey: BUNKTRXIBFQDMP-WDYGXLDHSA-N
• XLogP: 4.23
• TPSA: 190.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.47
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide;hydrochloride?

The IUPAC name of N-[(1R)-1-[3-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide;hydrochloride (CID 164593140) is N-[(1R)-1-[3-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide;hydrochloride.

What is the SMILES notation for N-[(1R)-1-[3-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide;hydrochloride?

The canonical SMILES for N-[(1R)-1-[3-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide;hydrochloride is C[C@@H](NC(=O)c1cccc(NCc2nnc(-c3ccncn3)n2C)c1)c1cccc(C(=O)N2CCC(CN3CCN(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)c1.Cl.

What is the InChIKey of N-[(1R)-1-[3-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide;hydrochloride?

The InChIKey is BUNKTRXIBFQDMP-WDYGXLDHSA-N. The full InChI is InChI=1S/C47H52N12O5.ClH/c1-30(51-44(61)33-6-4-8-36(24-33)49-26-41-53-54-43(55(41)2)39-13-16-48-29-50-39)32-5-3-7-34(23-32)46(63)58-17-14-31(15-18-58)27-56-19-21-57(22-20-56)37-9-10-38-35(25-37)28-59(47(38)64)40-11-12-42(60)52-45(40)62;/h3-10,13,16,23-25,29-31,40,49H,11-12,14-15,17-22,26-28H2,1-2H3,(H,51,61)(H,52,60,62);1H/t30-,40?;/m1./s1.

What are the key properties of N-[(1R)-1-[3-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide;hydrochloride?

N-[(1R)-1-[3-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide;hydrochloride has a molecular weight of 901.47 g/mol, XLogP of 4.23, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[3-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide;hydrochloride is sourced from PubChem (CID 164593140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).