[4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-propan-2-yl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;4-chloro-3-[5-methyl-3-(4-piperidin-4-ylsulfonylanilino)-1,2,4-benzotriazin-7-yl]phenol;4-chloro-3-[5-methyl-3-[3-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenol;4-chloro-3-[5-methyl-3-[4-(2-pyrrolidin-1-ylethylsulfanyl)anilino]-1,2,4-benzotriazin-7-yl]phenol;4-chloro-3-[5-methyl-3-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]-1,2,4-benzotriazin-7-yl]phenol;3,5-dimethyl-4-[5-methyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenol

C187H193Cl6N37O16S4 — CID 157287159

IUPAC[4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-propan-2-yl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;4-chloro-3-[5-methyl-3-(4-piperidin-4-ylsulfonylanilino)-1,2,4-benzotriazin-7-yl]phenol;4-chloro-3-[5-methyl-3-[3-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenol;4-chloro-3-[5-methyl-3-[4-(2-pyrrolidin-1-ylethylsulfanyl)anilino]-1,2,4-benzotriazin-7-yl]phenol;4-chloro-3-[5-methyl-3-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]-1,2,4-benzotriazin-7-yl]phenol;3,5-dimethyl-4-[5-methyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenol
SMILESCc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)nc12.Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(S(=O)(=O)C4CCNCC4)cc3)nc12.Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(S(=O)(=O)CCCN4CCCC4)cc3)nc12.Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(S(=O)(=O)N(CCN4CCCC4)C(C)C)cc3)nc12.Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(SCCN4CCCC4)cc3)nc12.Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3cccc(OCCN4CCCC4)c3)nc12.Cc1cc(O)cc(C)c1-c1cc(C)c2nc(Nc3ccc(OCCN4CCCC4)cc3)nnc2c1
InChIInChI=1S/C29H33ClN6O3S.C28H31N5O2.C27H28ClN5O3S.C26H25ClN6O2.C26H26ClN5O2.C26H26ClN5OS.C25H24ClN5O3S/c1-19(2)36(15-14-35-12-4-5-13-35)40(38,39)24-9-6-22(7-10-24)31-29-32-28-20(3)16-21(17-27(28)33-34-29)25-18-23(37)8-11-26(25)30;1-18-15-23(34)16-19(2)26(18)21-14-20(3)27-25(17-21)31-32-28(30-27)29-22-6-8-24(9-7-22)35-13-12-33-10-4-5-11-33;1-18-15-19(23-17-21(34)7-10-24(23)28)16-25-26(18)30-27(32-31-25)29-20-5-8-22(9-6-20)37(35,36)14-4-13-33-11-2-3-12-33;1-16-13-18(21-15-20(34)7-8-22(21)27)14-23-24(16)29-26(31-30-23)28-19-5-3-17(4-6-19)25(35)33-11-9-32(2)10-12-33;1-17-13-18(22-16-20(33)7-8-23(22)27)14-24-25(17)29-26(31-30-24)28-19-5-4-6-21(15-19)34-12-11-32-9-2-3-10-32;1-17-14-18(22-16-20(33)6-9-23(22)27)15-24-25(17)29-26(31-30-24)28-19-4-7-21(8-5-19)34-13-12-32-10-2-3-11-32;1-15-12-16(21-14-18(32)4-7-22(21)26)13-23-24(15)29-25(31-30-23)28-17-2-5-19(6-3-17)35(33,34)20-8-10-27-11-9-20/h6-11,16-19,37H,4-5,12-15H2,1-3H3,(H,31,32,34);6-9,14-17,34H,4-5,10-13H2,1-3H3,(H,29,30,32);5-10,15-17,34H,2-4,11-14H2,1H3,(H,29,30,32);3-8,13-15,34H,9-12H2,1-2H3,(H,28,29,31);4-8,13-16,33H,2-3,9-12H2,1H3,(H,28,29,31);4-9,14-16,33H,2-3,10-13H2,1H3,(H,28,29,31);2-7,12-14,20,27,32H,8-11H2,1H3,(H,28,29,31)
InChIKeyBAJGNWVAQAQTIB-UHFFFAOYSA-N
MW3555.83 g/mol
LogP37.49
Rot. Bonds47

About [4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-propan-2-yl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;4-chloro-3-[5-methyl-3-(4-piperidin-4-ylsulfonylanilino)-1,2,4-benzotriazin-7-yl]phenol;4-chloro-3-[5-methyl-3-[3-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenol;4-chloro-3-[5-methyl-3-[4-(2-pyrrolidin-1-ylethylsulfanyl)anilino]-1,2,4-benzotriazin-7-yl]phenol;4-chloro-3-[5-methyl-3-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]-1,2,4-benzotriazin-7-yl]phenol;3,5-dimethyl-4-[5-methyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenol

[4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-propan-2-yl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;4-chloro-3-[5-methyl-3-(4-piperidin-4-ylsulfonylanilino)-1,2,4-benzotriazin-7-yl]phenol;4-chloro-3-[5-methyl-3-[3-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenol;4-chloro-3-[5-methyl-3-[4-(2-pyrrolidin-1-ylethylsulfanyl)anilino]-1,2,4-benzotriazin-7-yl]phenol;4-chloro-3-[5-methyl-3-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]-1,2,4-benzotriazin-7-yl]phenol;3,5-dimethyl-4-[5-methyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenol (PubChem CID 157287159) has the molecular formula C187H193Cl6N37O16S4 and a molecular weight of 3555.83 g/mol. Its IUPAC name is [4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-propan-2-yl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;4-chloro-3-[5-methyl-3-(4-piperidin-4-ylsulfonylanilino)-1,2,4-benzotriazin-7-yl]phenol;4-chloro-3-[5-methyl-3-[3-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenol;4-chloro-3-[5-methyl-3-[4-(2-pyrrolidin-1-ylethylsulfanyl)anilino]-1,2,4-benzotriazin-7-yl]phenol;4-chloro-3-[5-methyl-3-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]-1,2,4-benzotriazin-7-yl]phenol;3,5-dimethyl-4-[5-methyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenol.

Molecular Properties

Compound Name[4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-propan-2-yl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;4-chloro-3-[5-methyl-3-(4-piperidin-4-ylsulfonylanilino)-1,2,4-benzotriazin-7-yl]phenol;4-chloro-3-[5-methyl-3-[3-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenol;4-chloro-3-[5-methyl-3-[4-(2-pyrrolidin-1-ylethylsulfanyl)anilino]-1,2,4-benzotriazin-7-yl]phenol;4-chloro-3-[5-methyl-3-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]-1,2,4-benzotriazin-7-yl]phenol;3,5-dimethyl-4-[5-methyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenol
PubChem CID157287159
Molecular FormulaC187H193Cl6N37O16S4
Molecular Weight3555.83 g/mol
Exact Mass3550.24
IUPAC Name[4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-propan-2-yl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;4-chloro-3-[5-methyl-3-(4-piperidin-4-ylsulfonylanilino)-1,2,4-benzotriazin-7-yl]phenol;4-chloro-3-[5-methyl-3-[3-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenol;4-chloro-3-[5-methyl-3-[4-(2-pyrrolidin-1-ylethylsulfanyl)anilino]-1,2,4-benzotriazin-7-yl]phenol;4-chloro-3-[5-methyl-3-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]-1,2,4-benzotriazin-7-yl]phenol;3,5-dimethyl-4-[5-methyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenol
SMILESCc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)nc12.Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(S(=O)(=O)C4CCNCC4)cc3)nc12.Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(S(=O)(=O)CCCN4CCCC4)cc3)nc12.Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(S(=O)(=O)N(CCN4CCCC4)C(C)C)cc3)nc12.Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(SCCN4CCCC4)cc3)nc12.Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3cccc(OCCN4CCCC4)c3)nc12.Cc1cc(O)cc(C)c1-c1cc(C)c2nc(Nc3ccc(OCCN4CCCC4)cc3)nnc2c1
InChIInChI=1S/C29H33ClN6O3S.C28H31N5O2.C27H28ClN5O3S.C26H25ClN6O2.C26H26ClN5O2.C26H26ClN5OS.C25H24ClN5O3S/c1-19(2)36(15-14-35-12-4-5-13-35)40(38,39)24-9-6-22(7-10-24)31-29-32-28-20(3)16-21(17-27(28)33-34-29)25-18-23(37)8-11-26(25)30;1-18-15-23(34)16-19(2)26(18)21-14-20(3)27-25(17-21)31-32-28(30-27)29-22-6-8-24(9-7-22)35-13-12-33-10-4-5-11-33;1-18-15-19(23-17-21(34)7-10-24(23)28)16-25-26(18)30-27(32-31-25)29-20-5-8-22(9-6-20)37(35,36)14-4-13-33-11-2-3-12-33;1-16-13-18(21-15-20(34)7-8-22(21)27)14-23-24(16)29-26(31-30-23)28-19-5-3-17(4-6-19)25(35)33-11-9-32(2)10-12-33;1-17-13-18(22-16-20(33)7-8-23(22)27)14-24-25(17)29-26(31-30-24)28-19-5-4-6-21(15-19)34-12-11-32-9-2-3-10-32;1-17-14-18(22-16-20(33)6-9-23(22)27)15-24-25(17)29-26(31-30-24)28-19-4-7-21(8-5-19)34-13-12-32-10-2-3-11-32;1-15-12-16(21-14-18(32)4-7-22(21)26)13-23-24(15)29-25(31-30-23)28-17-2-5-19(6-3-17)35(33,34)20-8-10-27-11-9-20/h6-11,16-19,37H,4-5,12-15H2,1-3H3,(H,31,32,34);6-9,14-17,34H,4-5,10-13H2,1-3H3,(H,29,30,32);5-10,15-17,34H,2-4,11-14H2,1H3,(H,29,30,32);3-8,13-15,34H,9-12H2,1-2H3,(H,28,29,31);4-8,13-16,33H,2-3,9-12H2,1H3,(H,28,29,31);4-9,14-16,33H,2-3,10-13H2,1H3,(H,28,29,31);2-7,12-14,20,27,32H,8-11H2,1H3,(H,28,29,31)
InChIKeyBAJGNWVAQAQTIB-UHFFFAOYSA-N
XLogP37.49
TPSA672.41 Ų
H-Bond Donors15
H-Bond Acceptors52
Rotatable Bonds47
Heavy Atoms250
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003555.83
LogP ≤ 537.49
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1052

Analyze [4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-propan-2-yl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;4-chloro-3-[5-methyl-3-(4-piperidin-4-ylsulfonylanilino)-1,2,4-benzotriazin-7-yl]phenol;4-chloro-3-[5-methyl-3-[3-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenol;4-chloro-3-[5-methyl-3-[4-(2-pyrrolidin-1-ylethylsulfanyl)anilino]-1,2,4-benzotriazin-7-yl]phenol;4-chloro-3-[5-methyl-3-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]-1,2,4-benzotriazin-7-yl]phenol;3,5-dimethyl-4-[5-methyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-propan-2-yl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;4-chloro-3-[5-methyl-3-(4-piperidin-4-ylsulfonylanilino)-1,2,4-benzotriazin-7-yl]phenol;4-chloro-3-[5-methyl-3-[3-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenol;4-chloro-3-[5-methyl-3-[4-(2-pyrrolidin-1-ylethylsulfanyl)anilino]-1,2,4-benzotriazin-7-yl]phenol;4-chloro-3-[5-methyl-3-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]-1,2,4-benzotriazin-7-yl]phenol;3,5-dimethyl-4-[5-methyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenol?
The IUPAC name of [4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-propan-2-yl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;4-chloro-3-[5-methyl-3-(4-piperidin-4-ylsulfonylanilino)-1,2,4-benzotriazin-7-yl]phenol;4-chloro-3-[5-methyl-3-[3-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenol;4-chloro-3-[5-methyl-3-[4-(2-pyrrolidin-1-ylethylsulfanyl)anilino]-1,2,4-benzotriazin-7-yl]phenol;4-chloro-3-[5-methyl-3-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]-1,2,4-benzotriazin-7-yl]phenol;3,5-dimethyl-4-[5-methyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenol (CID 157287159) is [4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-propan-2-yl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;4-chloro-3-[5-methyl-3-(4-piperidin-4-ylsulfonylanilino)-1,2,4-benzotriazin-7-yl]phenol;4-chloro-3-[5-methyl-3-[3-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenol;4-chloro-3-[5-methyl-3-[4-(2-pyrrolidin-1-ylethylsulfanyl)anilino]-1,2,4-benzotriazin-7-yl]phenol;4-chloro-3-[5-methyl-3-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]-1,2,4-benzotriazin-7-yl]phenol;3,5-dimethyl-4-[5-methyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenol.
What is the SMILES notation for [4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-propan-2-yl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;4-chloro-3-[5-methyl-3-(4-piperidin-4-ylsulfonylanilino)-1,2,4-benzotriazin-7-yl]phenol;4-chloro-3-[5-methyl-3-[3-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenol;4-chloro-3-[5-methyl-3-[4-(2-pyrrolidin-1-ylethylsulfanyl)anilino]-1,2,4-benzotriazin-7-yl]phenol;4-chloro-3-[5-methyl-3-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]-1,2,4-benzotriazin-7-yl]phenol;3,5-dimethyl-4-[5-methyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenol?
The canonical SMILES for [4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-propan-2-yl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;4-chloro-3-[5-methyl-3-(4-piperidin-4-ylsulfonylanilino)-1,2,4-benzotriazin-7-yl]phenol;4-chloro-3-[5-methyl-3-[3-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenol;4-chloro-3-[5-methyl-3-[4-(2-pyrrolidin-1-ylethylsulfanyl)anilino]-1,2,4-benzotriazin-7-yl]phenol;4-chloro-3-[5-methyl-3-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]-1,2,4-benzotriazin-7-yl]phenol;3,5-dimethyl-4-[5-methyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenol is Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)nc12.Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(S(=O)(=O)C4CCNCC4)cc3)nc12.Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(S(=O)(=O)CCCN4CCCC4)cc3)nc12.Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(S(=O)(=O)N(CCN4CCCC4)C(C)C)cc3)nc12.Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(SCCN4CCCC4)cc3)nc12.Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3cccc(OCCN4CCCC4)c3)nc12.Cc1cc(O)cc(C)c1-c1cc(C)c2nc(Nc3ccc(OCCN4CCCC4)cc3)nnc2c1.
What is the InChIKey of [4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-propan-2-yl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;4-chloro-3-[5-methyl-3-(4-piperidin-4-ylsulfonylanilino)-1,2,4-benzotriazin-7-yl]phenol;4-chloro-3-[5-methyl-3-[3-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenol;4-chloro-3-[5-methyl-3-[4-(2-pyrrolidin-1-ylethylsulfanyl)anilino]-1,2,4-benzotriazin-7-yl]phenol;4-chloro-3-[5-methyl-3-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]-1,2,4-benzotriazin-7-yl]phenol;3,5-dimethyl-4-[5-methyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenol?
The InChIKey is BAJGNWVAQAQTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN6O3S.C28H31N5O2.C27H28ClN5O3S.C26H25ClN6O2.C26H26ClN5O2.C26H26ClN5OS.C25H24ClN5O3S/c1-19(2)36(15-14-35-12-4-5-13-35)40(38,39)24-9-6-22(7-10-24)31-29-32-28-20(3)16-21(17-27(28)33-34-29)25-18-23(37)8-11-26(25)30;1-18-15-23(34)16-19(2)26(18)21-14-20(3)27-25(17-21)31-32-28(30-27)29-22-6-8-24(9-7-22)35-13-12-33-10-4-5-11-33;1-18-15-19(23-17-21(34)7-10-24(23)28)16-25-26(18)30-27(32-31-25)29-20-5-8-22(9-6-20)37(35,36)14-4-13-33-11-2-3-12-33;1-16-13-18(21-15-20(34)7-8-22(21)27)14-23-24(16)29-26(31-30-23)28-19-5-3-17(4-6-19)25(35)33-11-9-32(2)10-12-33;1-17-13-18(22-16-20(33)7-8-23(22)27)14-24-25(17)29-26(31-30-24)28-19-5-4-6-21(15-19)34-12-11-32-9-2-3-10-32;1-17-14-18(22-16-20(33)6-9-23(22)27)15-24-25(17)29-26(31-30-24)28-19-4-7-21(8-5-19)34-13-12-32-10-2-3-11-32;1-15-12-16(21-14-18(32)4-7-22(21)26)13-23-24(15)29-25(31-30-23)28-17-2-5-19(6-3-17)35(33,34)20-8-10-27-11-9-20/h6-11,16-19,37H,4-5,12-15H2,1-3H3,(H,31,32,34);6-9,14-17,34H,4-5,10-13H2,1-3H3,(H,29,30,32);5-10,15-17,34H,2-4,11-14H2,1H3,(H,29,30,32);3-8,13-15,34H,9-12H2,1-2H3,(H,28,29,31);4-8,13-16,33H,2-3,9-12H2,1H3,(H,28,29,31);4-9,14-16,33H,2-3,10-13H2,1H3,(H,28,29,31);2-7,12-14,20,27,32H,8-11H2,1H3,(H,28,29,31).
What are the key properties of [4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-propan-2-yl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;4-chloro-3-[5-methyl-3-(4-piperidin-4-ylsulfonylanilino)-1,2,4-benzotriazin-7-yl]phenol;4-chloro-3-[5-methyl-3-[3-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenol;4-chloro-3-[5-methyl-3-[4-(2-pyrrolidin-1-ylethylsulfanyl)anilino]-1,2,4-benzotriazin-7-yl]phenol;4-chloro-3-[5-methyl-3-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]-1,2,4-benzotriazin-7-yl]phenol;3,5-dimethyl-4-[5-methyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenol?
[4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-propan-2-yl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;4-chloro-3-[5-methyl-3-(4-piperidin-4-ylsulfonylanilino)-1,2,4-benzotriazin-7-yl]phenol;4-chloro-3-[5-methyl-3-[3-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenol;4-chloro-3-[5-methyl-3-[4-(2-pyrrolidin-1-ylethylsulfanyl)anilino]-1,2,4-benzotriazin-7-yl]phenol;4-chloro-3-[5-methyl-3-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]-1,2,4-benzotriazin-7-yl]phenol;3,5-dimethyl-4-[5-methyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenol has a molecular weight of 3555.83 g/mol, XLogP of 37.49, 47 rotatable bonds, 15 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-propan-2-yl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;4-chloro-3-[5-methyl-3-(4-piperidin-4-ylsulfonylanilino)-1,2,4-benzotriazin-7-yl]phenol;4-chloro-3-[5-methyl-3-[3-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenol;4-chloro-3-[5-methyl-3-[4-(2-pyrrolidin-1-ylethylsulfanyl)anilino]-1,2,4-benzotriazin-7-yl]phenol;4-chloro-3-[5-methyl-3-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]-1,2,4-benzotriazin-7-yl]phenol;3,5-dimethyl-4-[5-methyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenol is sourced from PubChem (CID 157287159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).