N-[2-[2-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethoxy]ethyl]-5-[9-ethyl-6-(methylaminomethyl)carbazol-2-yl]thiophene-3-carboxamide

C39H42ClN9O2S2 — CID 177260484

About N-[2-[2-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethoxy]ethyl]-5-[9-ethyl-6-(methylaminomethyl)carbazol-2-yl]thiophene-3-carboxamide

N-[2-[2-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethoxy]ethyl]-5-[9-ethyl-6-(methylaminomethyl)carbazol-2-yl]thiophene-3-carboxamide (PubChem CID 177260484) has the molecular formula C39H42ClN9O2S2 and a molecular weight of 768.41 g/mol. Its IUPAC name is N-[2-[2-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethoxy]ethyl]-5-[9-ethyl-6-(methylaminomethyl)carbazol-2-yl]thiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[2-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethoxy]ethyl]-5-[9-ethyl-6-(methylaminomethyl)carbazol-2-yl]thiophene-3-carboxamide
• PubChem CID: 177260484
• Molecular Formula: C39H42ClN9O2S2
• Molecular Weight: 768.41 g/mol
• Exact Mass: 767.26
• IUPAC Name: N-[2-[2-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethoxy]ethyl]-5-[9-ethyl-6-(methylaminomethyl)carbazol-2-yl]thiophene-3-carboxamide
• SMILES: CCCSc1nc(NCCOCCNC(=O)c2csc(-c3ccc4c5cc(CNC)ccc5n(CC)c4c3)c2)c2nnn(Cc3ccc(Cl)cc3)c2n1
• InChI: InChI=1S/C39H42ClN9O2S2/c1-4-18-52-39-44-36(35-37(45-39)49(47-46-35)23-25-6-10-29(40)11-7-25)42-14-16-51-17-15-43-38(50)28-21-34(53-24-28)27-9-12-30-31-19-26(22-41-3)8-13-32(31)48(5-2)33(30)20-27/h6-13,19-21,24,41H,4-5,14-18,22-23H2,1-3H3,(H,43,50)(H,42,44,45)
• InChIKey: OBZXEAXTDJZNPG-UHFFFAOYSA-N
• XLogP: 7.86
• TPSA: 123.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	768.41
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethoxy]ethyl]-5-[9-ethyl-6-(methylaminomethyl)carbazol-2-yl]thiophene-3-carboxamide?

The IUPAC name of N-[2-[2-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethoxy]ethyl]-5-[9-ethyl-6-(methylaminomethyl)carbazol-2-yl]thiophene-3-carboxamide (CID 177260484) is N-[2-[2-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethoxy]ethyl]-5-[9-ethyl-6-(methylaminomethyl)carbazol-2-yl]thiophene-3-carboxamide.

What is the SMILES notation for N-[2-[2-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethoxy]ethyl]-5-[9-ethyl-6-(methylaminomethyl)carbazol-2-yl]thiophene-3-carboxamide?

The canonical SMILES for N-[2-[2-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethoxy]ethyl]-5-[9-ethyl-6-(methylaminomethyl)carbazol-2-yl]thiophene-3-carboxamide is CCCSc1nc(NCCOCCNC(=O)c2csc(-c3ccc4c5cc(CNC)ccc5n(CC)c4c3)c2)c2nnn(Cc3ccc(Cl)cc3)c2n1.

What is the InChIKey of N-[2-[2-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethoxy]ethyl]-5-[9-ethyl-6-(methylaminomethyl)carbazol-2-yl]thiophene-3-carboxamide?

The InChIKey is OBZXEAXTDJZNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42ClN9O2S2/c1-4-18-52-39-44-36(35-37(45-39)49(47-46-35)23-25-6-10-29(40)11-7-25)42-14-16-51-17-15-43-38(50)28-21-34(53-24-28)27-9-12-30-31-19-26(22-41-3)8-13-32(31)48(5-2)33(30)20-27/h6-13,19-21,24,41H,4-5,14-18,22-23H2,1-3H3,(H,43,50)(H,42,44,45).

What are the key properties of N-[2-[2-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethoxy]ethyl]-5-[9-ethyl-6-(methylaminomethyl)carbazol-2-yl]thiophene-3-carboxamide?

N-[2-[2-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethoxy]ethyl]-5-[9-ethyl-6-(methylaminomethyl)carbazol-2-yl]thiophene-3-carboxamide has a molecular weight of 768.41 g/mol, XLogP of 7.86, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethoxy]ethyl]-5-[9-ethyl-6-(methylaminomethyl)carbazol-2-yl]thiophene-3-carboxamide is sourced from PubChem (CID 177260484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).