N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3-[1-[2-[3-[[2-[4-[[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]phenyl]diazenyl]anilino]-2-oxoethyl]amino]-3-oxopropoxy]ethyl]triazol-4-yl]propanamide

C52H60N14O6 — CID 168787288

About N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3-[1-[2-[3-[[2-[4-[[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]phenyl]diazenyl]anilino]-2-oxoethyl]amino]-3-oxopropoxy]ethyl]triazol-4-yl]propanamide

N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3-[1-[2-[3-[[2-[4-[[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]phenyl]diazenyl]anilino]-2-oxoethyl]amino]-3-oxopropoxy]ethyl]triazol-4-yl]propanamide (PubChem CID 168787288) has the molecular formula C52H60N14O6 and a molecular weight of 977.14 g/mol. Its IUPAC name is N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3-[1-[2-[3-[[2-[4-[[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]phenyl]diazenyl]anilino]-2-oxoethyl]amino]-3-oxopropoxy]ethyl]triazol-4-yl]propanamide.

Molecular Properties

• Compound Name: N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3-[1-[2-[3-[[2-[4-[[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]phenyl]diazenyl]anilino]-2-oxoethyl]amino]-3-oxopropoxy]ethyl]triazol-4-yl]propanamide
• PubChem CID: 168787288
• Molecular Formula: C52H60N14O6
• Molecular Weight: 977.14 g/mol
• Exact Mass: 976.48
• IUPAC Name: N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3-[1-[2-[3-[[2-[4-[[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]phenyl]diazenyl]anilino]-2-oxoethyl]amino]-3-oxopropoxy]ethyl]triazol-4-yl]propanamide
• SMILES: CCCN(CCc1ccc(/N=N/c2ccc(NC(=O)CNC(=O)CCOCCn3cc(CCC(=O)NCc4ccc(COc5nc(N)nc6nc[nH]c56)cc4)nn3)cc2)cc1)C1CCc2c(O)cccc2C1
• InChI: InChI=1S/C52H60N14O6/c1-2-24-65(43-19-20-44-38(29-43)4-3-5-45(44)67)25-22-35-10-12-40(13-11-35)61-62-41-16-14-39(15-17-41)58-48(70)31-55-47(69)23-27-71-28-26-66-32-42(63-64-66)18-21-46(68)54-30-36-6-8-37(9-7-36)33-72-51-49-50(57-34-56-49)59-52(53)60-51/h3-17,32,34,43,67H,2,18-31,33H2,1H3,(H,54,68)(H,55,69)(H,58,70)(H3,53,56,57,59,60)/b62-61+
• InChIKey: JICISGOUJZNFDA-AIDPXTNXSA-N
• XLogP: 6.45
• TPSA: 265.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 25
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	977.14
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

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-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3-[1-[2-[3-[[2-[4-[[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]phenyl]diazenyl]anilino]-2-oxoethyl]amino]-3-oxopropoxy]ethyl]triazol-4-yl]propanamide?

The IUPAC name of N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3-[1-[2-[3-[[2-[4-[[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]phenyl]diazenyl]anilino]-2-oxoethyl]amino]-3-oxopropoxy]ethyl]triazol-4-yl]propanamide (CID 168787288) is N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3-[1-[2-[3-[[2-[4-[[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]phenyl]diazenyl]anilino]-2-oxoethyl]amino]-3-oxopropoxy]ethyl]triazol-4-yl]propanamide.

What is the SMILES notation for N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3-[1-[2-[3-[[2-[4-[[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]phenyl]diazenyl]anilino]-2-oxoethyl]amino]-3-oxopropoxy]ethyl]triazol-4-yl]propanamide?

The canonical SMILES for N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3-[1-[2-[3-[[2-[4-[[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]phenyl]diazenyl]anilino]-2-oxoethyl]amino]-3-oxopropoxy]ethyl]triazol-4-yl]propanamide is CCCN(CCc1ccc(/N=N/c2ccc(NC(=O)CNC(=O)CCOCCn3cc(CCC(=O)NCc4ccc(COc5nc(N)nc6nc[nH]c56)cc4)nn3)cc2)cc1)C1CCc2c(O)cccc2C1.

What is the InChIKey of N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3-[1-[2-[3-[[2-[4-[[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]phenyl]diazenyl]anilino]-2-oxoethyl]amino]-3-oxopropoxy]ethyl]triazol-4-yl]propanamide?

The InChIKey is JICISGOUJZNFDA-AIDPXTNXSA-N. The full InChI is InChI=1S/C52H60N14O6/c1-2-24-65(43-19-20-44-38(29-43)4-3-5-45(44)67)25-22-35-10-12-40(13-11-35)61-62-41-16-14-39(15-17-41)58-48(70)31-55-47(69)23-27-71-28-26-66-32-42(63-64-66)18-21-46(68)54-30-36-6-8-37(9-7-36)33-72-51-49-50(57-34-56-49)59-52(53)60-51/h3-17,32,34,43,67H,2,18-31,33H2,1H3,(H,54,68)(H,55,69)(H,58,70)(H3,53,56,57,59,60)/b62-61+.

What are the key properties of N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3-[1-[2-[3-[[2-[4-[[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]phenyl]diazenyl]anilino]-2-oxoethyl]amino]-3-oxopropoxy]ethyl]triazol-4-yl]propanamide?

N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3-[1-[2-[3-[[2-[4-[[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]phenyl]diazenyl]anilino]-2-oxoethyl]amino]-3-oxopropoxy]ethyl]triazol-4-yl]propanamide has a molecular weight of 977.14 g/mol, XLogP of 6.45, 25 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3-[1-[2-[3-[[2-[4-[[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]phenyl]diazenyl]anilino]-2-oxoethyl]amino]-3-oxopropoxy]ethyl]triazol-4-yl]propanamide is sourced from PubChem (CID 168787288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).