[4-[[7-(4-chloro-3-pyridinyl)-6-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;[4-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;7-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine;4-[[7-[5-(hydroxymethyl)thiophen-2-yl]-6-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;[4-[[6-methyl-7-(4-methyl-3-pyridinyl)-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone

C126H134ClN33O9S2 — CID 162057228

About [4-[[7-(4-chloro-3-pyridinyl)-6-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;[4-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;7-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine;4-[[7-[5-(hydroxymethyl)thiophen-2-yl]-6-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;[4-[[6-methyl-7-(4-methyl-3-pyridinyl)-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone

[4-[[7-(4-chloro-3-pyridinyl)-6-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;[4-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;7-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine;4-[[7-[5-(hydroxymethyl)thiophen-2-yl]-6-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;[4-[[6-methyl-7-(4-methyl-3-pyridinyl)-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 162057228) has the molecular formula C126H134ClN33O9S2 and a molecular weight of 2354.27 g/mol. Its IUPAC name is [4-[[7-(4-chloro-3-pyridinyl)-6-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;[4-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;7-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine;4-[[7-[5-(hydroxymethyl)thiophen-2-yl]-6-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;[4-[[6-methyl-7-(4-methyl-3-pyridinyl)-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [4-[[7-(4-chloro-3-pyridinyl)-6-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;[4-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;7-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine;4-[[7-[5-(hydroxymethyl)thiophen-2-yl]-6-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;[4-[[6-methyl-7-(4-methyl-3-pyridinyl)-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
• PubChem CID: 162057228
• Molecular Formula: C126H134ClN33O9S2
• Molecular Weight: 2354.27 g/mol
• Exact Mass: 2352.02
• IUPAC Name: [4-[[7-(4-chloro-3-pyridinyl)-6-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;[4-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;7-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine;4-[[7-[5-(hydroxymethyl)thiophen-2-yl]-6-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;[4-[[6-methyl-7-(4-methyl-3-pyridinyl)-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
• SMILES: Cc1cc2nc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)nnc2cc1-c1cnccc1Cl.Cc1cc2nc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nnc2cc1-c1ccc(CO)s1.Cc1ccncc1-c1cc2nnc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)nc2cc1C.Cc1noc(C)c1-c1cc(C)c2nc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)nnc2c1.Cc1noc(C)c1-c1cc(C)c2nc(Nc3ccc(OCCN4CCCC4)cc3)nnc2c1
• InChI: InChI=1S/C26H27N7O.C25H24ClN7O.C25H27N7O2.C25H28N6O3S2.C25H28N6O2/c1-17-8-9-27-16-22(17)21-15-24-23(14-18(21)2)29-26(31-30-24)28-20-6-4-19(5-7-20)25(34)33-12-10-32(3)11-13-33;1-16-13-22-23(14-19(16)20-15-27-8-7-21(20)26)30-31-25(29-22)28-18-5-3-17(4-6-18)24(34)33-11-9-32(2)10-12-33;1-15-13-19(22-16(2)30-34-17(22)3)14-21-23(15)27-25(29-28-21)26-20-7-5-18(6-8-20)24(33)32-11-9-31(4)10-12-32;1-17-14-22-23(15-21(17)24-9-6-19(16-32)35-24)29-30-25(28-22)27-18-4-7-20(8-5-18)36(33,34)26-10-13-31-11-2-3-12-31;1-16-14-19(23-17(2)30-33-18(23)3)15-22-24(16)27-25(29-28-22)26-20-6-8-21(9-7-20)32-13-12-31-10-4-5-11-31/h4-9,14-16H,10-13H2,1-3H3,(H,28,29,31);3-8,13-15H,9-12H2,1-2H3,(H,28,29,31);5-8,13-14H,9-12H2,1-4H3,(H,26,27,29);4-9,14-15,26,32H,2-3,10-13,16H2,1H3,(H,27,28,30);6-9,14-15H,4-5,10-13H2,1-3H3,(H,26,27,29)
• InChIKey: YZIOQRPPSRSUCP-UHFFFAOYSA-N
• XLogP: 20.25
• TPSA: 484.10 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 39
• Rotatable Bonds: 28
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2354.27
LogP ≤ 5	20.25
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	39

Frequently Asked Questions

What is the IUPAC name of [4-[[7-(4-chloro-3-pyridinyl)-6-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;[4-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;7-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine;4-[[7-[5-(hydroxymethyl)thiophen-2-yl]-6-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;[4-[[6-methyl-7-(4-methyl-3-pyridinyl)-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?

The IUPAC name of [4-[[7-(4-chloro-3-pyridinyl)-6-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;[4-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;7-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine;4-[[7-[5-(hydroxymethyl)thiophen-2-yl]-6-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;[4-[[6-methyl-7-(4-methyl-3-pyridinyl)-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 162057228) is [4-[[7-(4-chloro-3-pyridinyl)-6-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;[4-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;7-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine;4-[[7-[5-(hydroxymethyl)thiophen-2-yl]-6-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;[4-[[6-methyl-7-(4-methyl-3-pyridinyl)-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone.

What is the SMILES notation for [4-[[7-(4-chloro-3-pyridinyl)-6-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;[4-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;7-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine;4-[[7-[5-(hydroxymethyl)thiophen-2-yl]-6-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;[4-[[6-methyl-7-(4-methyl-3-pyridinyl)-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?

The canonical SMILES for [4-[[7-(4-chloro-3-pyridinyl)-6-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;[4-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;7-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine;4-[[7-[5-(hydroxymethyl)thiophen-2-yl]-6-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;[4-[[6-methyl-7-(4-methyl-3-pyridinyl)-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone is Cc1cc2nc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)nnc2cc1-c1cnccc1Cl.Cc1cc2nc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nnc2cc1-c1ccc(CO)s1.Cc1ccncc1-c1cc2nnc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)nc2cc1C.Cc1noc(C)c1-c1cc(C)c2nc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)nnc2c1.Cc1noc(C)c1-c1cc(C)c2nc(Nc3ccc(OCCN4CCCC4)cc3)nnc2c1.

What is the InChIKey of [4-[[7-(4-chloro-3-pyridinyl)-6-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;[4-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;7-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine;4-[[7-[5-(hydroxymethyl)thiophen-2-yl]-6-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;[4-[[6-methyl-7-(4-methyl-3-pyridinyl)-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?

The InChIKey is YZIOQRPPSRSUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O.C25H24ClN7O.C25H27N7O2.C25H28N6O3S2.C25H28N6O2/c1-17-8-9-27-16-22(17)21-15-24-23(14-18(21)2)29-26(31-30-24)28-20-6-4-19(5-7-20)25(34)33-12-10-32(3)11-13-33;1-16-13-22-23(14-19(16)20-15-27-8-7-21(20)26)30-31-25(29-22)28-18-5-3-17(4-6-18)24(34)33-11-9-32(2)10-12-33;1-15-13-19(22-16(2)30-34-17(22)3)14-21-23(15)27-25(29-28-21)26-20-7-5-18(6-8-20)24(33)32-11-9-31(4)10-12-32;1-17-14-22-23(15-21(17)24-9-6-19(16-32)35-24)29-30-25(28-22)27-18-4-7-20(8-5-18)36(33,34)26-10-13-31-11-2-3-12-31;1-16-14-19(23-17(2)30-33-18(23)3)15-22-24(16)27-25(29-28-22)26-20-6-8-21(9-7-20)32-13-12-31-10-4-5-11-31/h4-9,14-16H,10-13H2,1-3H3,(H,28,29,31);3-8,13-15H,9-12H2,1-2H3,(H,28,29,31);5-8,13-14H,9-12H2,1-4H3,(H,26,27,29);4-9,14-15,26,32H,2-3,10-13,16H2,1H3,(H,27,28,30);6-9,14-15H,4-5,10-13H2,1-3H3,(H,26,27,29).

What are the key properties of [4-[[7-(4-chloro-3-pyridinyl)-6-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;[4-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;7-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine;4-[[7-[5-(hydroxymethyl)thiophen-2-yl]-6-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;[4-[[6-methyl-7-(4-methyl-3-pyridinyl)-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?

[4-[[7-(4-chloro-3-pyridinyl)-6-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;[4-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;7-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine;4-[[7-[5-(hydroxymethyl)thiophen-2-yl]-6-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;[4-[[6-methyl-7-(4-methyl-3-pyridinyl)-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 2354.27 g/mol, XLogP of 20.25, 28 rotatable bonds, 7 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[7-(4-chloro-3-pyridinyl)-6-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;[4-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;7-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine;4-[[7-[5-(hydroxymethyl)thiophen-2-yl]-6-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;[4-[[6-methyl-7-(4-methyl-3-pyridinyl)-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 162057228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).