5-[[4-[3-[2-[2-[4-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]triazol-1-yl]ethoxy]ethylamino]-3-oxoprop-1-ynyl]phenyl]methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide

C45H48N16O5S — CID 168959120

About 5-[[4-[3-[2-[2-[4-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]triazol-1-yl]ethoxy]ethylamino]-3-oxoprop-1-ynyl]phenyl]methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide

5-[[4-[3-[2-[2-[4-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]triazol-1-yl]ethoxy]ethylamino]-3-oxoprop-1-ynyl]phenyl]methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 168959120) has the molecular formula C45H48N16O5S and a molecular weight of 925.05 g/mol. Its IUPAC name is 5-[[4-[3-[2-[2-[4-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]triazol-1-yl]ethoxy]ethylamino]-3-oxoprop-1-ynyl]phenyl]methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[[4-[3-[2-[2-[4-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]triazol-1-yl]ethoxy]ethylamino]-3-oxoprop-1-ynyl]phenyl]methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
• PubChem CID: 168959120
• Molecular Formula: C45H48N16O5S
• Molecular Weight: 925.05 g/mol
• Exact Mass: 924.37
• IUPAC Name: 5-[[4-[3-[2-[2-[4-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]triazol-1-yl]ethoxy]ethylamino]-3-oxoprop-1-ynyl]phenyl]methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
• SMILES: CCCSc1nc(NCCN)c2nnn(Cc3ccc(-c4cn(CCOCCNC(=O)C#Cc5ccc(Cc6nc(C(=O)N[C@H]7COc8ccccc8N(C)C7=O)n[nH]6)cc5)nn4)cc3)c2n1
• InChI: InChI=1S/C45H48N16O5S/c1-3-24-67-45-51-40(48-19-18-46)39-42(52-45)61(58-55-39)26-31-12-15-32(16-13-31)33-27-60(57-53-33)21-23-65-22-20-47-38(62)17-14-29-8-10-30(11-9-29)25-37-50-41(56-54-37)43(63)49-34-28-66-36-7-5-4-6-35(36)59(2)44(34)64/h4-13,15-16,27,34H,3,18-26,28,46H2,1-2H3,(H,47,62)(H,49,63)(H,48,51,52)(H,50,54,56)/t34-/m0/s1
• InChIKey: NTNQWMVDXKVSIQ-UMSFTDKQSA-N
• XLogP: 2.45
• TPSA: 263.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	925.05
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[3-[2-[2-[4-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]triazol-1-yl]ethoxy]ethylamino]-3-oxoprop-1-ynyl]phenyl]methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?

The IUPAC name of 5-[[4-[3-[2-[2-[4-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]triazol-1-yl]ethoxy]ethylamino]-3-oxoprop-1-ynyl]phenyl]methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (CID 168959120) is 5-[[4-[3-[2-[2-[4-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]triazol-1-yl]ethoxy]ethylamino]-3-oxoprop-1-ynyl]phenyl]methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide.

What is the SMILES notation for 5-[[4-[3-[2-[2-[4-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]triazol-1-yl]ethoxy]ethylamino]-3-oxoprop-1-ynyl]phenyl]methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?

The canonical SMILES for 5-[[4-[3-[2-[2-[4-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]triazol-1-yl]ethoxy]ethylamino]-3-oxoprop-1-ynyl]phenyl]methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide is CCCSc1nc(NCCN)c2nnn(Cc3ccc(-c4cn(CCOCCNC(=O)C#Cc5ccc(Cc6nc(C(=O)N[C@H]7COc8ccccc8N(C)C7=O)n[nH]6)cc5)nn4)cc3)c2n1.

What is the InChIKey of 5-[[4-[3-[2-[2-[4-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]triazol-1-yl]ethoxy]ethylamino]-3-oxoprop-1-ynyl]phenyl]methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?

The InChIKey is NTNQWMVDXKVSIQ-UMSFTDKQSA-N. The full InChI is InChI=1S/C45H48N16O5S/c1-3-24-67-45-51-40(48-19-18-46)39-42(52-45)61(58-55-39)26-31-12-15-32(16-13-31)33-27-60(57-53-33)21-23-65-22-20-47-38(62)17-14-29-8-10-30(11-9-29)25-37-50-41(56-54-37)43(63)49-34-28-66-36-7-5-4-6-35(36)59(2)44(34)64/h4-13,15-16,27,34H,3,18-26,28,46H2,1-2H3,(H,47,62)(H,49,63)(H,48,51,52)(H,50,54,56)/t34-/m0/s1.

What are the key properties of 5-[[4-[3-[2-[2-[4-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]triazol-1-yl]ethoxy]ethylamino]-3-oxoprop-1-ynyl]phenyl]methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?

5-[[4-[3-[2-[2-[4-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]triazol-1-yl]ethoxy]ethylamino]-3-oxoprop-1-ynyl]phenyl]methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 925.05 g/mol, XLogP of 2.45, 19 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[3-[2-[2-[4-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]triazol-1-yl]ethoxy]ethylamino]-3-oxoprop-1-ynyl]phenyl]methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 168959120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).