3-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]-N-[5-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]piperazin-1-yl]pentyl]propanamide

C43H55Br2N11O2S — CID 168959266

About 3-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]-N-[5-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]piperazin-1-yl]pentyl]propanamide

3-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]-N-[5-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]piperazin-1-yl]pentyl]propanamide (PubChem CID 168959266) has the molecular formula C43H55Br2N11O2S and a molecular weight of 949.86 g/mol. Its IUPAC name is 3-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]-N-[5-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]piperazin-1-yl]pentyl]propanamide.

Molecular Properties

• Compound Name: 3-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]-N-[5-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]piperazin-1-yl]pentyl]propanamide
• PubChem CID: 168959266
• Molecular Formula: C43H55Br2N11O2S
• Molecular Weight: 949.86 g/mol
• Exact Mass: 947.26
• IUPAC Name: 3-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]-N-[5-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]piperazin-1-yl]pentyl]propanamide
• SMILES: CCCSc1nc(NCCN)c2nnn(Cc3ccc(CCC(=O)NCCCCCN4CCN(CC(O)Cn5c6ccc(Br)cc6c6cc(Br)ccc65)CC4)cc3)c2n1
• InChI: InChI=1S/C43H55Br2N11O2S/c1-2-24-59-43-49-41(48-18-16-46)40-42(50-43)56(52-51-40)27-31-8-6-30(7-9-31)10-15-39(58)47-17-4-3-5-19-53-20-22-54(23-21-53)28-34(57)29-55-37-13-11-32(44)25-35(37)36-26-33(45)12-14-38(36)55/h6-9,11-14,25-26,34,57H,2-5,10,15-24,27-29,46H2,1H3,(H,47,58)(H,48,49,50)
• InChIKey: JLSCKMXPDYZXQO-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 155.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	949.86
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[5-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]piperazin-1-yl]pentyl]propanamide?

The IUPAC name of 3-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]-N-[5-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]piperazin-1-yl]pentyl]propanamide (CID 168959266) is 3-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]-N-[5-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]piperazin-1-yl]pentyl]propanamide.

What is the SMILES notation for 3-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]-N-[5-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]piperazin-1-yl]pentyl]propanamide?

The canonical SMILES for 3-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]-N-[5-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]piperazin-1-yl]pentyl]propanamide is CCCSc1nc(NCCN)c2nnn(Cc3ccc(CCC(=O)NCCCCCN4CCN(CC(O)Cn5c6ccc(Br)cc6c6cc(Br)ccc65)CC4)cc3)c2n1.

What is the InChIKey of 3-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]-N-[5-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]piperazin-1-yl]pentyl]propanamide?

The InChIKey is JLSCKMXPDYZXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H55Br2N11O2S/c1-2-24-59-43-49-41(48-18-16-46)40-42(50-43)56(52-51-40)27-31-8-6-30(7-9-31)10-15-39(58)47-17-4-3-5-19-53-20-22-54(23-21-53)28-34(57)29-55-37-13-11-32(44)25-35(37)36-26-33(45)12-14-38(36)55/h6-9,11-14,25-26,34,57H,2-5,10,15-24,27-29,46H2,1H3,(H,47,58)(H,48,49,50).

What are the key properties of 3-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]-N-[5-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]piperazin-1-yl]pentyl]propanamide?

3-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]-N-[5-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]piperazin-1-yl]pentyl]propanamide has a molecular weight of 949.86 g/mol, XLogP of 6.67, 21 rotatable bonds, 4 hydrogen bond donors, and 13 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-[5-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]piperazin-1-yl]pentyl]propanamide is sourced from PubChem (CID 168959266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).