4-[5-[4-(4-benzylpiperazin-1-yl)anilino]triazolo[4,5-d]pyrimidin-3-yl]-N-[2-(diethylamino)ethyl]benzamide;3-[[3-[4-(4-benzylpiperazin-1-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]-N-butylbenzenesulfonamide;2-[[3-[4-(4-benzylpiperazin-1-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]-N-cyclohexyl-N-methylbenzenesulfonamide;4-[[3-[4-(4-benzylpiperazin-1-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]-N-[2-(diethylamino)ethyl]benzamide;3-[(3-benzyltriazolo[4,5-d]pyrimidin-5-yl)amino]-N-butylbenzenesulfonamide

C154H177N45O8S3 — CID 158426043

About 4-[5-[4-(4-benzylpiperazin-1-yl)anilino]triazolo[4,5-d]pyrimidin-3-yl]-N-[2-(diethylamino)ethyl]benzamide;3-[[3-[4-(4-benzylpiperazin-1-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]-N-butylbenzenesulfonamide;2-[[3-[4-(4-benzylpiperazin-1-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]-N-cyclohexyl-N-methylbenzenesulfonamide;4-[[3-[4-(4-benzylpiperazin-1-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]-N-[2-(diethylamino)ethyl]benzamide;3-[(3-benzyltriazolo[4,5-d]pyrimidin-5-yl)amino]-N-butylbenzenesulfonamide

4-[5-[4-(4-benzylpiperazin-1-yl)anilino]triazolo[4,5-d]pyrimidin-3-yl]-N-[2-(diethylamino)ethyl]benzamide;3-[[3-[4-(4-benzylpiperazin-1-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]-N-butylbenzenesulfonamide;2-[[3-[4-(4-benzylpiperazin-1-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]-N-cyclohexyl-N-methylbenzenesulfonamide;4-[[3-[4-(4-benzylpiperazin-1-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]-N-[2-(diethylamino)ethyl]benzamide;3-[(3-benzyltriazolo[4,5-d]pyrimidin-5-yl)amino]-N-butylbenzenesulfonamide (PubChem CID 158426043) has the molecular formula C154H177N45O8S3 and a molecular weight of 2882.62 g/mol. Its IUPAC name is 4-[5-[4-(4-benzylpiperazin-1-yl)anilino]triazolo[4,5-d]pyrimidin-3-yl]-N-[2-(diethylamino)ethyl]benzamide;3-[[3-[4-(4-benzylpiperazin-1-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]-N-butylbenzenesulfonamide;2-[[3-[4-(4-benzylpiperazin-1-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]-N-cyclohexyl-N-methylbenzenesulfonamide;4-[[3-[4-(4-benzylpiperazin-1-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]-N-[2-(diethylamino)ethyl]benzamide;3-[(3-benzyltriazolo[4,5-d]pyrimidin-5-yl)amino]-N-butylbenzenesulfonamide.

Molecular Properties

• Compound Name: 4-[5-[4-(4-benzylpiperazin-1-yl)anilino]triazolo[4,5-d]pyrimidin-3-yl]-N-[2-(diethylamino)ethyl]benzamide;3-[[3-[4-(4-benzylpiperazin-1-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]-N-butylbenzenesulfonamide;2-[[3-[4-(4-benzylpiperazin-1-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]-N-cyclohexyl-N-methylbenzenesulfonamide;4-[[3-[4-(4-benzylpiperazin-1-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]-N-[2-(diethylamino)ethyl]benzamide;3-[(3-benzyltriazolo[4,5-d]pyrimidin-5-yl)amino]-N-butylbenzenesulfonamide
• PubChem CID: 158426043
• Molecular Formula: C154H177N45O8S3
• Molecular Weight: 2882.62 g/mol
• Exact Mass: 2880.40
• IUPAC Name: 4-[5-[4-(4-benzylpiperazin-1-yl)anilino]triazolo[4,5-d]pyrimidin-3-yl]-N-[2-(diethylamino)ethyl]benzamide;3-[[3-[4-(4-benzylpiperazin-1-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]-N-butylbenzenesulfonamide;2-[[3-[4-(4-benzylpiperazin-1-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]-N-cyclohexyl-N-methylbenzenesulfonamide;4-[[3-[4-(4-benzylpiperazin-1-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]-N-[2-(diethylamino)ethyl]benzamide;3-[(3-benzyltriazolo[4,5-d]pyrimidin-5-yl)amino]-N-butylbenzenesulfonamide
• SMILES: CCCCNS(=O)(=O)c1cccc(Nc2ncc3nnn(-c4ccc(N5CCN(Cc6ccccc6)CC5)cc4)c3n2)c1.CCCCNS(=O)(=O)c1cccc(Nc2ncc3nnn(Cc4ccccc4)c3n2)c1.CCN(CC)CCNC(=O)c1ccc(-n2nnc3cnc(Nc4ccc(N5CCN(Cc6ccccc6)CC5)cc4)nc32)cc1.CCN(CC)CCNC(=O)c1ccc(Nc2ncc3nnn(-c4ccc(N5CCN(Cc6ccccc6)CC5)cc4)c3n2)cc1.CN(C1CCCCC1)S(=O)(=O)c1ccccc1Nc1ncc2nnn(-c3ccc(N4CCN(Cc5ccccc5)CC4)cc3)c2n1
• InChI: InChI=1S/2C34H40N10O.C34H39N9O2S.C31H35N9O2S.C21H23N7O2S/c1-3-41(4-2)19-18-35-33(45)27-10-14-30(15-11-27)44-32-31(39-40-44)24-36-34(38-32)37-28-12-16-29(17-13-28)43-22-20-42(21-23-43)25-26-8-6-5-7-9-26;1-3-41(4-2)19-18-35-33(45)27-10-12-28(13-11-27)37-34-36-24-31-32(38-34)44(40-39-31)30-16-14-29(15-17-30)43-22-20-42(21-23-43)25-26-8-6-5-7-9-26;1-40(27-12-6-3-7-13-27)46(44,45)32-15-9-8-14-30(32)36-34-35-24-31-33(37-34)43(39-38-31)29-18-16-28(17-19-29)42-22-20-41(21-23-42)25-26-10-4-2-5-11-26;1-2-3-16-33-43(41,42)28-11-7-10-25(21-28)34-31-32-22-29-30(35-31)40(37-36-29)27-14-12-26(13-15-27)39-19-17-38(18-20-39)23-24-8-5-4-6-9-24;1-2-3-12-23-31(29,30)18-11-7-10-17(13-18)24-21-22-14-19-20(25-21)28(27-26-19)15-16-8-5-4-6-9-16/h2*5-17,24H,3-4,18-23,25H2,1-2H3,(H,35,45)(H,36,37,38);2,4-5,8-11,14-19,24,27H,3,6-7,12-13,20-23,25H2,1H3,(H,35,36,37);4-15,21-22,33H,2-3,16-20,23H2,1H3,(H,32,34,35);4-11,13-14,23H,2-3,12,15H2,1H3,(H,22,24,25)
• InChIKey: HBBGCBJTTBJIHF-UHFFFAOYSA-N
• XLogP: 21.37
• TPSA: 562.92 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 48
• Rotatable Bonds: 53
• Heavy Atoms: 210
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2882.62
LogP ≤ 5	21.37
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(4-benzylpiperazin-1-yl)anilino]triazolo[4,5-d]pyrimidin-3-yl]-N-[2-(diethylamino)ethyl]benzamide;3-[[3-[4-(4-benzylpiperazin-1-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]-N-butylbenzenesulfonamide;2-[[3-[4-(4-benzylpiperazin-1-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]-N-cyclohexyl-N-methylbenzenesulfonamide;4-[[3-[4-(4-benzylpiperazin-1-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]-N-[2-(diethylamino)ethyl]benzamide;3-[(3-benzyltriazolo[4,5-d]pyrimidin-5-yl)amino]-N-butylbenzenesulfonamide?

The IUPAC name of 4-[5-[4-(4-benzylpiperazin-1-yl)anilino]triazolo[4,5-d]pyrimidin-3-yl]-N-[2-(diethylamino)ethyl]benzamide;3-[[3-[4-(4-benzylpiperazin-1-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]-N-butylbenzenesulfonamide;2-[[3-[4-(4-benzylpiperazin-1-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]-N-cyclohexyl-N-methylbenzenesulfonamide;4-[[3-[4-(4-benzylpiperazin-1-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]-N-[2-(diethylamino)ethyl]benzamide;3-[(3-benzyltriazolo[4,5-d]pyrimidin-5-yl)amino]-N-butylbenzenesulfonamide (CID 158426043) is 4-[5-[4-(4-benzylpiperazin-1-yl)anilino]triazolo[4,5-d]pyrimidin-3-yl]-N-[2-(diethylamino)ethyl]benzamide;3-[[3-[4-(4-benzylpiperazin-1-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]-N-butylbenzenesulfonamide;2-[[3-[4-(4-benzylpiperazin-1-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]-N-cyclohexyl-N-methylbenzenesulfonamide;4-[[3-[4-(4-benzylpiperazin-1-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]-N-[2-(diethylamino)ethyl]benzamide;3-[(3-benzyltriazolo[4,5-d]pyrimidin-5-yl)amino]-N-butylbenzenesulfonamide.

What is the SMILES notation for 4-[5-[4-(4-benzylpiperazin-1-yl)anilino]triazolo[4,5-d]pyrimidin-3-yl]-N-[2-(diethylamino)ethyl]benzamide;3-[[3-[4-(4-benzylpiperazin-1-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]-N-butylbenzenesulfonamide;2-[[3-[4-(4-benzylpiperazin-1-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]-N-cyclohexyl-N-methylbenzenesulfonamide;4-[[3-[4-(4-benzylpiperazin-1-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]-N-[2-(diethylamino)ethyl]benzamide;3-[(3-benzyltriazolo[4,5-d]pyrimidin-5-yl)amino]-N-butylbenzenesulfonamide?

The canonical SMILES for 4-[5-[4-(4-benzylpiperazin-1-yl)anilino]triazolo[4,5-d]pyrimidin-3-yl]-N-[2-(diethylamino)ethyl]benzamide;3-[[3-[4-(4-benzylpiperazin-1-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]-N-butylbenzenesulfonamide;2-[[3-[4-(4-benzylpiperazin-1-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]-N-cyclohexyl-N-methylbenzenesulfonamide;4-[[3-[4-(4-benzylpiperazin-1-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]-N-[2-(diethylamino)ethyl]benzamide;3-[(3-benzyltriazolo[4,5-d]pyrimidin-5-yl)amino]-N-butylbenzenesulfonamide is CCCCNS(=O)(=O)c1cccc(Nc2ncc3nnn(-c4ccc(N5CCN(Cc6ccccc6)CC5)cc4)c3n2)c1.CCCCNS(=O)(=O)c1cccc(Nc2ncc3nnn(Cc4ccccc4)c3n2)c1.CCN(CC)CCNC(=O)c1ccc(-n2nnc3cnc(Nc4ccc(N5CCN(Cc6ccccc6)CC5)cc4)nc32)cc1.CCN(CC)CCNC(=O)c1ccc(Nc2ncc3nnn(-c4ccc(N5CCN(Cc6ccccc6)CC5)cc4)c3n2)cc1.CN(C1CCCCC1)S(=O)(=O)c1ccccc1Nc1ncc2nnn(-c3ccc(N4CCN(Cc5ccccc5)CC4)cc3)c2n1.

What is the InChIKey of 4-[5-[4-(4-benzylpiperazin-1-yl)anilino]triazolo[4,5-d]pyrimidin-3-yl]-N-[2-(diethylamino)ethyl]benzamide;3-[[3-[4-(4-benzylpiperazin-1-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]-N-butylbenzenesulfonamide;2-[[3-[4-(4-benzylpiperazin-1-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]-N-cyclohexyl-N-methylbenzenesulfonamide;4-[[3-[4-(4-benzylpiperazin-1-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]-N-[2-(diethylamino)ethyl]benzamide;3-[(3-benzyltriazolo[4,5-d]pyrimidin-5-yl)amino]-N-butylbenzenesulfonamide?

The InChIKey is HBBGCBJTTBJIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C34H40N10O.C34H39N9O2S.C31H35N9O2S.C21H23N7O2S/c1-3-41(4-2)19-18-35-33(45)27-10-14-30(15-11-27)44-32-31(39-40-44)24-36-34(38-32)37-28-12-16-29(17-13-28)43-22-20-42(21-23-43)25-26-8-6-5-7-9-26;1-3-41(4-2)19-18-35-33(45)27-10-12-28(13-11-27)37-34-36-24-31-32(38-34)44(40-39-31)30-16-14-29(15-17-30)43-22-20-42(21-23-43)25-26-8-6-5-7-9-26;1-40(27-12-6-3-7-13-27)46(44,45)32-15-9-8-14-30(32)36-34-35-24-31-33(37-34)43(39-38-31)29-18-16-28(17-19-29)42-22-20-41(21-23-42)25-26-10-4-2-5-11-26;1-2-3-16-33-43(41,42)28-11-7-10-25(21-28)34-31-32-22-29-30(35-31)40(37-36-29)27-14-12-26(13-15-27)39-19-17-38(18-20-39)23-24-8-5-4-6-9-24;1-2-3-12-23-31(29,30)18-11-7-10-17(13-18)24-21-22-14-19-20(25-21)28(27-26-19)15-16-8-5-4-6-9-16/h2*5-17,24H,3-4,18-23,25H2,1-2H3,(H,35,45)(H,36,37,38);2,4-5,8-11,14-19,24,27H,3,6-7,12-13,20-23,25H2,1H3,(H,35,36,37);4-15,21-22,33H,2-3,16-20,23H2,1H3,(H,32,34,35);4-11,13-14,23H,2-3,12,15H2,1H3,(H,22,24,25).

What are the key properties of 4-[5-[4-(4-benzylpiperazin-1-yl)anilino]triazolo[4,5-d]pyrimidin-3-yl]-N-[2-(diethylamino)ethyl]benzamide;3-[[3-[4-(4-benzylpiperazin-1-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]-N-butylbenzenesulfonamide;2-[[3-[4-(4-benzylpiperazin-1-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]-N-cyclohexyl-N-methylbenzenesulfonamide;4-[[3-[4-(4-benzylpiperazin-1-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]-N-[2-(diethylamino)ethyl]benzamide;3-[(3-benzyltriazolo[4,5-d]pyrimidin-5-yl)amino]-N-butylbenzenesulfonamide?

4-[5-[4-(4-benzylpiperazin-1-yl)anilino]triazolo[4,5-d]pyrimidin-3-yl]-N-[2-(diethylamino)ethyl]benzamide;3-[[3-[4-(4-benzylpiperazin-1-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]-N-butylbenzenesulfonamide;2-[[3-[4-(4-benzylpiperazin-1-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]-N-cyclohexyl-N-methylbenzenesulfonamide;4-[[3-[4-(4-benzylpiperazin-1-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]-N-[2-(diethylamino)ethyl]benzamide;3-[(3-benzyltriazolo[4,5-d]pyrimidin-5-yl)amino]-N-butylbenzenesulfonamide has a molecular weight of 2882.62 g/mol, XLogP of 21.37, 53 rotatable bonds, 9 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[4-(4-benzylpiperazin-1-yl)anilino]triazolo[4,5-d]pyrimidin-3-yl]-N-[2-(diethylamino)ethyl]benzamide;3-[[3-[4-(4-benzylpiperazin-1-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]-N-butylbenzenesulfonamide;2-[[3-[4-(4-benzylpiperazin-1-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]-N-cyclohexyl-N-methylbenzenesulfonamide;4-[[3-[4-(4-benzylpiperazin-1-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]-N-[2-(diethylamino)ethyl]benzamide;3-[(3-benzyltriazolo[4,5-d]pyrimidin-5-yl)amino]-N-butylbenzenesulfonamide is sourced from PubChem (CID 158426043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).