3-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]-N-[2-[2-[3-[5-[9-ethyl-6-(methylaminomethyl)carbazol-2-yl]thiophen-3-yl]prop-2-ynoylamino]ethoxy]ethyl]prop-2-ynamide

C46H49N11O3S2 — CID 168959847

About 3-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]-N-[2-[2-[3-[5-[9-ethyl-6-(methylaminomethyl)carbazol-2-yl]thiophen-3-yl]prop-2-ynoylamino]ethoxy]ethyl]prop-2-ynamide

3-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]-N-[2-[2-[3-[5-[9-ethyl-6-(methylaminomethyl)carbazol-2-yl]thiophen-3-yl]prop-2-ynoylamino]ethoxy]ethyl]prop-2-ynamide (PubChem CID 168959847) has the molecular formula C46H49N11O3S2 and a molecular weight of 868.11 g/mol. Its IUPAC name is 3-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]-N-[2-[2-[3-[5-[9-ethyl-6-(methylaminomethyl)carbazol-2-yl]thiophen-3-yl]prop-2-ynoylamino]ethoxy]ethyl]prop-2-ynamide.

Molecular Properties

• Compound Name: 3-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]-N-[2-[2-[3-[5-[9-ethyl-6-(methylaminomethyl)carbazol-2-yl]thiophen-3-yl]prop-2-ynoylamino]ethoxy]ethyl]prop-2-ynamide
• PubChem CID: 168959847
• Molecular Formula: C46H49N11O3S2
• Molecular Weight: 868.11 g/mol
• Exact Mass: 867.35
• IUPAC Name: 3-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]-N-[2-[2-[3-[5-[9-ethyl-6-(methylaminomethyl)carbazol-2-yl]thiophen-3-yl]prop-2-ynoylamino]ethoxy]ethyl]prop-2-ynamide
• SMILES: CCCSc1nc(NCCN)c2nnn(Cc3ccc(C#CC(=O)NCCOCCNC(=O)C#Cc4csc(-c5ccc6c7cc(CNC)ccc7n(CC)c6c5)c4)cc3)c2n1
• InChI: InChI=1S/C46H49N11O3S2/c1-4-24-61-46-52-44(51-19-18-47)43-45(53-46)57(55-54-43)29-32-8-6-31(7-9-32)11-16-41(58)49-20-22-60-23-21-50-42(59)17-12-34-26-40(62-30-34)35-13-14-36-37-25-33(28-48-3)10-15-38(37)56(5-2)39(36)27-35/h6-10,13-15,25-27,30,48H,4-5,18-24,28-29,47H2,1-3H3,(H,49,58)(H,50,59)(H,51,52,53)
• InChIKey: RMEXTRVOCWMWOH-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 178.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	868.11
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

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 3-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]-N-[2-[2-[3-[5-[9-ethyl-6-(methylaminomethyl)carbazol-2-yl]thiophen-3-yl]prop-2-ynoylamino]ethoxy]ethyl]prop-2-ynamide?

The IUPAC name of 3-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]-N-[2-[2-[3-[5-[9-ethyl-6-(methylaminomethyl)carbazol-2-yl]thiophen-3-yl]prop-2-ynoylamino]ethoxy]ethyl]prop-2-ynamide (CID 168959847) is 3-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]-N-[2-[2-[3-[5-[9-ethyl-6-(methylaminomethyl)carbazol-2-yl]thiophen-3-yl]prop-2-ynoylamino]ethoxy]ethyl]prop-2-ynamide.

What is the SMILES notation for 3-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]-N-[2-[2-[3-[5-[9-ethyl-6-(methylaminomethyl)carbazol-2-yl]thiophen-3-yl]prop-2-ynoylamino]ethoxy]ethyl]prop-2-ynamide?

The canonical SMILES for 3-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]-N-[2-[2-[3-[5-[9-ethyl-6-(methylaminomethyl)carbazol-2-yl]thiophen-3-yl]prop-2-ynoylamino]ethoxy]ethyl]prop-2-ynamide is CCCSc1nc(NCCN)c2nnn(Cc3ccc(C#CC(=O)NCCOCCNC(=O)C#Cc4csc(-c5ccc6c7cc(CNC)ccc7n(CC)c6c5)c4)cc3)c2n1.

What is the InChIKey of 3-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]-N-[2-[2-[3-[5-[9-ethyl-6-(methylaminomethyl)carbazol-2-yl]thiophen-3-yl]prop-2-ynoylamino]ethoxy]ethyl]prop-2-ynamide?

The InChIKey is RMEXTRVOCWMWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H49N11O3S2/c1-4-24-61-46-52-44(51-19-18-47)43-45(53-46)57(55-54-43)29-32-8-6-31(7-9-32)11-16-41(58)49-20-22-60-23-21-50-42(59)17-12-34-26-40(62-30-34)35-13-14-36-37-25-33(28-48-3)10-15-38(37)56(5-2)39(36)27-35/h6-10,13-15,25-27,30,48H,4-5,18-24,28-29,47H2,1-3H3,(H,49,58)(H,50,59)(H,51,52,53).

What are the key properties of 3-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]-N-[2-[2-[3-[5-[9-ethyl-6-(methylaminomethyl)carbazol-2-yl]thiophen-3-yl]prop-2-ynoylamino]ethoxy]ethyl]prop-2-ynamide?

3-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]-N-[2-[2-[3-[5-[9-ethyl-6-(methylaminomethyl)carbazol-2-yl]thiophen-3-yl]prop-2-ynoylamino]ethoxy]ethyl]prop-2-ynamide has a molecular weight of 868.11 g/mol, XLogP of 5.37, 18 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]-N-[2-[2-[3-[5-[9-ethyl-6-(methylaminomethyl)carbazol-2-yl]thiophen-3-yl]prop-2-ynoylamino]ethoxy]ethyl]prop-2-ynamide is sourced from PubChem (CID 168959847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).