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

C88H110N28O7S2 — CID 157438353

IUPAC3-[5-[4-(4-benzylpiperazin-1-yl)anilino]triazolo[4,5-d]pyrimidin-3-yl]-N-butylbenzenesulfonamide;4-[5-[3-(butylsulfamoyl)anilino]triazolo[4,5-d]pyrimidin-3-yl]-N-[2-(diethylamino)ethyl]benzamide;N-[2-(diethylamino)ethyl]-4-[[3-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]benzamide
SMILESCCCCNS(=O)(=O)c1cccc(-n2nnc3cnc(Nc4ccc(N5CCN(Cc6ccccc6)CC5)cc4)nc32)c1.CCCCNS(=O)(=O)c1cccc(Nc2ncc3nnn(-c4ccc(C(=O)NCCN(CC)CC)cc4)c3n2)c1.CCN(CC)CCNC(=O)c1ccc(Nc2ncc3nnn(-c4ccc(C(=O)NCCN(CC)CC)cc4)c3n2)cc1
InChIInChI=1S/C31H35N9O2S.C30H40N10O2.C27H35N9O3S/c1-2-3-16-33-43(41,42)28-11-7-10-27(21-28)40-30-29(36-37-40)22-32-31(35-30)34-25-12-14-26(15-13-25)39-19-17-38(18-20-39)23-24-8-5-4-6-9-24;1-5-38(6-2)19-17-31-28(41)22-9-13-24(14-10-22)34-30-33-21-26-27(35-30)40(37-36-26)25-15-11-23(12-16-25)29(42)32-18-20-39(7-3)8-4;1-4-7-15-30-40(38,39)23-10-8-9-21(18-23)31-27-29-19-24-25(32-27)36(34-33-24)22-13-11-20(12-14-22)26(37)28-16-17-35(5-2)6-3/h4-15,21-22,33H,2-3,16-20,23H2,1H3,(H,32,34,35);9-16,21H,5-8,17-20H2,1-4H3,(H,31,41)(H,32,42)(H,33,34,35);8-14,18-19,30H,4-7,15-17H2,1-3H3,(H,28,37)(H,29,31,32)
InChIKeyBRJHBRCUDAKAOV-UHFFFAOYSA-N
MW1736.17 g/mol
LogP10.56
Rot. Bonds40

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

3-[5-[4-(4-benzylpiperazin-1-yl)anilino]triazolo[4,5-d]pyrimidin-3-yl]-N-butylbenzenesulfonamide;4-[5-[3-(butylsulfamoyl)anilino]triazolo[4,5-d]pyrimidin-3-yl]-N-[2-(diethylamino)ethyl]benzamide;N-[2-(diethylamino)ethyl]-4-[[3-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]benzamide (PubChem CID 157438353) has the molecular formula C88H110N28O7S2 and a molecular weight of 1736.17 g/mol. Its IUPAC name is 3-[5-[4-(4-benzylpiperazin-1-yl)anilino]triazolo[4,5-d]pyrimidin-3-yl]-N-butylbenzenesulfonamide;4-[5-[3-(butylsulfamoyl)anilino]triazolo[4,5-d]pyrimidin-3-yl]-N-[2-(diethylamino)ethyl]benzamide;N-[2-(diethylamino)ethyl]-4-[[3-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]benzamide.

Molecular Properties

Compound Name3-[5-[4-(4-benzylpiperazin-1-yl)anilino]triazolo[4,5-d]pyrimidin-3-yl]-N-butylbenzenesulfonamide;4-[5-[3-(butylsulfamoyl)anilino]triazolo[4,5-d]pyrimidin-3-yl]-N-[2-(diethylamino)ethyl]benzamide;N-[2-(diethylamino)ethyl]-4-[[3-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]benzamide
PubChem CID157438353
Molecular FormulaC88H110N28O7S2
Molecular Weight1736.17 g/mol
Exact Mass1734.86
IUPAC Name3-[5-[4-(4-benzylpiperazin-1-yl)anilino]triazolo[4,5-d]pyrimidin-3-yl]-N-butylbenzenesulfonamide;4-[5-[3-(butylsulfamoyl)anilino]triazolo[4,5-d]pyrimidin-3-yl]-N-[2-(diethylamino)ethyl]benzamide;N-[2-(diethylamino)ethyl]-4-[[3-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]benzamide
SMILESCCCCNS(=O)(=O)c1cccc(-n2nnc3cnc(Nc4ccc(N5CCN(Cc6ccccc6)CC5)cc4)nc32)c1.CCCCNS(=O)(=O)c1cccc(Nc2ncc3nnn(-c4ccc(C(=O)NCCN(CC)CC)cc4)c3n2)c1.CCN(CC)CCNC(=O)c1ccc(Nc2ncc3nnn(-c4ccc(C(=O)NCCN(CC)CC)cc4)c3n2)cc1
InChIInChI=1S/C31H35N9O2S.C30H40N10O2.C27H35N9O3S/c1-2-3-16-33-43(41,42)28-11-7-10-27(21-28)40-30-29(36-37-40)22-32-31(35-30)34-25-12-14-26(15-13-25)39-19-17-38(18-20-39)23-24-8-5-4-6-9-24;1-5-38(6-2)19-17-31-28(41)22-9-13-24(14-10-22)34-30-33-21-26-27(35-30)40(37-36-26)25-15-11-23(12-16-25)29(42)32-18-20-39(7-3)8-4;1-4-7-15-30-40(38,39)23-10-8-9-21(18-23)31-27-29-19-24-25(32-27)36(34-33-24)22-13-11-20(12-14-22)26(37)28-16-17-35(5-2)6-3/h4-15,21-22,33H,2-3,16-20,23H2,1H3,(H,32,34,35);9-16,21H,5-8,17-20H2,1-4H3,(H,31,41)(H,32,42)(H,33,34,35);8-14,18-19,30H,4-7,15-17H2,1-3H3,(H,28,37)(H,29,31,32)
InChIKeyBRJHBRCUDAKAOV-UHFFFAOYSA-N
XLogP10.56
TPSA401.40 Ų
H-Bond Donors8
H-Bond Acceptors30
Rotatable Bonds40
Heavy Atoms125
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001736.17
LogP ≤ 510.56
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze 3-[5-[4-(4-benzylpiperazin-1-yl)anilino]triazolo[4,5-d]pyrimidin-3-yl]-N-butylbenzenesulfonamide;4-[5-[3-(butylsulfamoyl)anilino]triazolo[4,5-d]pyrimidin-3-yl]-N-[2-(diethylamino)ethyl]benzamide;N-[2-(diethylamino)ethyl]-4-[[3-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]benzamide with MolForge

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Related Compounds

US9873709, Example 1-303
CID 117950423
US9873709, Example 1-261
CID 117950651
3-[6-[(4-aminocyclohexyl)amino]-8-(4-pyrrolidin-1-ylsulfonylanilino)imidazo[1,2-b]pyridazin-3-yl]-N,N-dimethylbenzamide
CID 172451537
4-[5-[3-(butylsulfamoyl)anilino]triazolo[4,5-d]pyrimidin-3-yl]-N-[2-(diethylamino)ethyl]benzamide
CID 11512482
4-[5-[4-(4-benzylpiperazin-1-yl)anilino]triazolo[4,5-d]pyrimidin-3-yl]-N-[2-(diethylamino)ethyl]benzamide
CID 11512769
4-[[3-[4-(4-benzylpiperazin-1-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]-N-[2-(diethylamino)ethyl]benzamide
CID 11578022
4-[[3-[3-(butylsulfamoyl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]-N-[2-(diethylamino)ethyl]benzamide
CID 11621082
4-[5-[3-(butylsulfamoyl)anilino]triazolo[4,5-d]pyrimidin-3-yl]-N-[2-[ethyl(methyl)amino]ethyl]benzamide
CID 57757715
4-[5-(3-butylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]-N-[2-(diethylamino)ethyl]benzamide
CID 69073598
[4-[2-[4-[4-(1H-imidazol-2-yl)piperidin-1-yl]sulfonylphenyl]-1-[2-[1-(4-pyridin-2-ylphenyl)sulfonylpiperidin-4-yl]benzimidazol-1-yl]-2-pyridinyl]piperidin-1-yl]-(4-phenylphenyl)methanone
CID 87398761
N-tert-butyl-3-[2-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide
CID 87404640
N-[2-(dimethylamino)ethyl]-4-[[4-(5-ethyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzamide;4-[[4-(5-ethyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 87622808

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-(4-benzylpiperazin-1-yl)anilino]triazolo[4,5-d]pyrimidin-3-yl]-N-butylbenzenesulfonamide;4-[5-[3-(butylsulfamoyl)anilino]triazolo[4,5-d]pyrimidin-3-yl]-N-[2-(diethylamino)ethyl]benzamide;N-[2-(diethylamino)ethyl]-4-[[3-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]benzamide?
The IUPAC name of 3-[5-[4-(4-benzylpiperazin-1-yl)anilino]triazolo[4,5-d]pyrimidin-3-yl]-N-butylbenzenesulfonamide;4-[5-[3-(butylsulfamoyl)anilino]triazolo[4,5-d]pyrimidin-3-yl]-N-[2-(diethylamino)ethyl]benzamide;N-[2-(diethylamino)ethyl]-4-[[3-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]benzamide (CID 157438353) is 3-[5-[4-(4-benzylpiperazin-1-yl)anilino]triazolo[4,5-d]pyrimidin-3-yl]-N-butylbenzenesulfonamide;4-[5-[3-(butylsulfamoyl)anilino]triazolo[4,5-d]pyrimidin-3-yl]-N-[2-(diethylamino)ethyl]benzamide;N-[2-(diethylamino)ethyl]-4-[[3-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]benzamide.
What is the SMILES notation for 3-[5-[4-(4-benzylpiperazin-1-yl)anilino]triazolo[4,5-d]pyrimidin-3-yl]-N-butylbenzenesulfonamide;4-[5-[3-(butylsulfamoyl)anilino]triazolo[4,5-d]pyrimidin-3-yl]-N-[2-(diethylamino)ethyl]benzamide;N-[2-(diethylamino)ethyl]-4-[[3-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]benzamide?
The canonical SMILES for 3-[5-[4-(4-benzylpiperazin-1-yl)anilino]triazolo[4,5-d]pyrimidin-3-yl]-N-butylbenzenesulfonamide;4-[5-[3-(butylsulfamoyl)anilino]triazolo[4,5-d]pyrimidin-3-yl]-N-[2-(diethylamino)ethyl]benzamide;N-[2-(diethylamino)ethyl]-4-[[3-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]benzamide is CCCCNS(=O)(=O)c1cccc(-n2nnc3cnc(Nc4ccc(N5CCN(Cc6ccccc6)CC5)cc4)nc32)c1.CCCCNS(=O)(=O)c1cccc(Nc2ncc3nnn(-c4ccc(C(=O)NCCN(CC)CC)cc4)c3n2)c1.CCN(CC)CCNC(=O)c1ccc(Nc2ncc3nnn(-c4ccc(C(=O)NCCN(CC)CC)cc4)c3n2)cc1.
What is the InChIKey of 3-[5-[4-(4-benzylpiperazin-1-yl)anilino]triazolo[4,5-d]pyrimidin-3-yl]-N-butylbenzenesulfonamide;4-[5-[3-(butylsulfamoyl)anilino]triazolo[4,5-d]pyrimidin-3-yl]-N-[2-(diethylamino)ethyl]benzamide;N-[2-(diethylamino)ethyl]-4-[[3-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]benzamide?
The InChIKey is BRJHBRCUDAKAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N9O2S.C30H40N10O2.C27H35N9O3S/c1-2-3-16-33-43(41,42)28-11-7-10-27(21-28)40-30-29(36-37-40)22-32-31(35-30)34-25-12-14-26(15-13-25)39-19-17-38(18-20-39)23-24-8-5-4-6-9-24;1-5-38(6-2)19-17-31-28(41)22-9-13-24(14-10-22)34-30-33-21-26-27(35-30)40(37-36-26)25-15-11-23(12-16-25)29(42)32-18-20-39(7-3)8-4;1-4-7-15-30-40(38,39)23-10-8-9-21(18-23)31-27-29-19-24-25(32-27)36(34-33-24)22-13-11-20(12-14-22)26(37)28-16-17-35(5-2)6-3/h4-15,21-22,33H,2-3,16-20,23H2,1H3,(H,32,34,35);9-16,21H,5-8,17-20H2,1-4H3,(H,31,41)(H,32,42)(H,33,34,35);8-14,18-19,30H,4-7,15-17H2,1-3H3,(H,28,37)(H,29,31,32).
What are the key properties of 3-[5-[4-(4-benzylpiperazin-1-yl)anilino]triazolo[4,5-d]pyrimidin-3-yl]-N-butylbenzenesulfonamide;4-[5-[3-(butylsulfamoyl)anilino]triazolo[4,5-d]pyrimidin-3-yl]-N-[2-(diethylamino)ethyl]benzamide;N-[2-(diethylamino)ethyl]-4-[[3-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]benzamide?
3-[5-[4-(4-benzylpiperazin-1-yl)anilino]triazolo[4,5-d]pyrimidin-3-yl]-N-butylbenzenesulfonamide;4-[5-[3-(butylsulfamoyl)anilino]triazolo[4,5-d]pyrimidin-3-yl]-N-[2-(diethylamino)ethyl]benzamide;N-[2-(diethylamino)ethyl]-4-[[3-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]benzamide has a molecular weight of 1736.17 g/mol, XLogP of 10.56, 40 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-(4-benzylpiperazin-1-yl)anilino]triazolo[4,5-d]pyrimidin-3-yl]-N-butylbenzenesulfonamide;4-[5-[3-(butylsulfamoyl)anilino]triazolo[4,5-d]pyrimidin-3-yl]-N-[2-(diethylamino)ethyl]benzamide;N-[2-(diethylamino)ethyl]-4-[[3-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]benzamide is sourced from PubChem (CID 157438353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).