N-[4-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-oxobutyl]-4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzamide

C55H53N13O6S2 — CID 166554643

About N-[4-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-oxobutyl]-4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzamide

N-[4-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-oxobutyl]-4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzamide (PubChem CID 166554643) has the molecular formula C55H53N13O6S2 and a molecular weight of 1056.25 g/mol. Its IUPAC name is N-[4-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-oxobutyl]-4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[4-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-oxobutyl]-4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzamide
• PubChem CID: 166554643
• Molecular Formula: C55H53N13O6S2
• Molecular Weight: 1056.25 g/mol
• Exact Mass: 1055.37
• IUPAC Name: N-[4-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-oxobutyl]-4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzamide
• SMILES: C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(-c4ccc(CNC(=O)CCCNC(=O)c5ccc(-c6csc(-n7[nH]c(-c8ccccc8)c(/N=N/c8nccs8)c7=O)n6)cc5)cc4)n(C)nc3c2=O)CC1)c1ccccc1
• InChI: InChI=1S/C55H53N13O6S2/c1-35(37-10-5-3-6-11-37)30-44(70)66-27-23-55(74,24-28-66)33-67-34-59-46-48(51(67)72)63-65(2)49(46)40-17-15-36(16-18-40)31-58-43(69)14-9-25-56-50(71)41-21-19-38(20-22-41)42-32-76-54(60-42)68-52(73)47(61-62-53-57-26-29-75-53)45(64-68)39-12-7-4-8-13-39/h3-8,10-13,15-22,26,29,32,34-35,64,74H,9,14,23-25,27-28,30-31,33H2,1-2H3,(H,56,71)(H,58,69)/b62-61+/t35-/m1/s1
• InChIKey: IFUQQSPZVMQBEC-AXXJGXHZSA-N
• XLogP: 8.31
• TPSA: 239.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1056.25
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-oxobutyl]-4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzamide?

The IUPAC name of N-[4-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-oxobutyl]-4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzamide (CID 166554643) is N-[4-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-oxobutyl]-4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzamide.

What is the SMILES notation for N-[4-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-oxobutyl]-4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzamide?

The canonical SMILES for N-[4-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-oxobutyl]-4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzamide is C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(-c4ccc(CNC(=O)CCCNC(=O)c5ccc(-c6csc(-n7[nH]c(-c8ccccc8)c(/N=N/c8nccs8)c7=O)n6)cc5)cc4)n(C)nc3c2=O)CC1)c1ccccc1.

What is the InChIKey of N-[4-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-oxobutyl]-4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzamide?

The InChIKey is IFUQQSPZVMQBEC-AXXJGXHZSA-N. The full InChI is InChI=1S/C55H53N13O6S2/c1-35(37-10-5-3-6-11-37)30-44(70)66-27-23-55(74,24-28-66)33-67-34-59-46-48(51(67)72)63-65(2)49(46)40-17-15-36(16-18-40)31-58-43(69)14-9-25-56-50(71)41-21-19-38(20-22-41)42-32-76-54(60-42)68-52(73)47(61-62-53-57-26-29-75-53)45(64-68)39-12-7-4-8-13-39/h3-8,10-13,15-22,26,29,32,34-35,64,74H,9,14,23-25,27-28,30-31,33H2,1-2H3,(H,56,71)(H,58,69)/b62-61+/t35-/m1/s1.

What are the key properties of N-[4-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-oxobutyl]-4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzamide?

N-[4-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-oxobutyl]-4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzamide has a molecular weight of 1056.25 g/mol, XLogP of 8.31, 18 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-oxobutyl]-4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzamide is sourced from PubChem (CID 166554643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).