3-amino-6-methyl-N-[2-[4-[(3S)-3-methylpiperazin-1-yl]phenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;2-[2-(4-bromophenyl)ethyl]isoindole-1,3-dione;tert-butyl (2S)-4-[4-(2-aminoethyl)phenyl]-2-methylpiperazine-1-carboxylate;tert-butyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]phenyl]-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-4-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl]-2-methylpiperazine-1-carboxylate;tert-butyl 2-methylpiperazine-1-carboxylate

C128H162BrN21O16S3 — CID 158186585

About 3-amino-6-methyl-N-[2-[4-[(3S)-3-methylpiperazin-1-yl]phenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;2-[2-(4-bromophenyl)ethyl]isoindole-1,3-dione;tert-butyl (2S)-4-[4-(2-aminoethyl)phenyl]-2-methylpiperazine-1-carboxylate;tert-butyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]phenyl]-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-4-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl]-2-methylpiperazine-1-carboxylate;tert-butyl 2-methylpiperazine-1-carboxylate

3-amino-6-methyl-N-[2-[4-[(3S)-3-methylpiperazin-1-yl]phenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;2-[2-(4-bromophenyl)ethyl]isoindole-1,3-dione;tert-butyl (2S)-4-[4-(2-aminoethyl)phenyl]-2-methylpiperazine-1-carboxylate;tert-butyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]phenyl]-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-4-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl]-2-methylpiperazine-1-carboxylate;tert-butyl 2-methylpiperazine-1-carboxylate (PubChem CID 158186585) has the molecular formula C128H162BrN21O16S3 and a molecular weight of 2426.94 g/mol. Its IUPAC name is 3-amino-6-methyl-N-[2-[4-[(3S)-3-methylpiperazin-1-yl]phenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;2-[2-(4-bromophenyl)ethyl]isoindole-1,3-dione;tert-butyl (2S)-4-[4-(2-aminoethyl)phenyl]-2-methylpiperazine-1-carboxylate;tert-butyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]phenyl]-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-4-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl]-2-methylpiperazine-1-carboxylate;tert-butyl 2-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: 3-amino-6-methyl-N-[2-[4-[(3S)-3-methylpiperazin-1-yl]phenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;2-[2-(4-bromophenyl)ethyl]isoindole-1,3-dione;tert-butyl (2S)-4-[4-(2-aminoethyl)phenyl]-2-methylpiperazine-1-carboxylate;tert-butyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]phenyl]-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-4-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl]-2-methylpiperazine-1-carboxylate;tert-butyl 2-methylpiperazine-1-carboxylate
• PubChem CID: 158186585
• Molecular Formula: C128H162BrN21O16S3
• Molecular Weight: 2426.94 g/mol
• Exact Mass: 2424.09
• IUPAC Name: 3-amino-6-methyl-N-[2-[4-[(3S)-3-methylpiperazin-1-yl]phenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;2-[2-(4-bromophenyl)ethyl]isoindole-1,3-dione;tert-butyl (2S)-4-[4-(2-aminoethyl)phenyl]-2-methylpiperazine-1-carboxylate;tert-butyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]phenyl]-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-4-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl]-2-methylpiperazine-1-carboxylate;tert-butyl 2-methylpiperazine-1-carboxylate
• SMILES: CC1CNCCN1C(=O)OC(C)(C)C.C[C@H]1CN(c2ccc(CCN)cc2)CCN1C(=O)OC(C)(C)C.C[C@H]1CN(c2ccc(CCN3C(=O)c4ccccc4C3=O)cc2)CCN1C(=O)OC(C)(C)C.Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCN(C(=O)OC(C)(C)C)C(C)C4)cc3)sc2n1.Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCN[C@@H](C)C4)cc3)sc2n1.Cc1ccc2c(N)c(C(=O)O)sc2n1.O=C1c2ccccc2C(=O)N1CCc1ccc(Br)cc1
• InChI: InChI=1S/C27H35N5O3S.C26H31N3O4.C22H27N5OS.C18H29N3O2.C16H12BrNO2.C10H20N2O2.C9H8N2O2S/c1-17-6-11-21-22(28)23(36-25(21)30-17)24(33)29-13-12-19-7-9-20(10-8-19)31-14-15-32(18(2)16-31)26(34)35-27(3,4)5;1-18-17-27(15-16-28(18)25(32)33-26(2,3)4)20-11-9-19(10-12-20)13-14-29-23(30)21-7-5-6-8-22(21)24(29)31;1-14-3-8-18-19(23)20(29-22(18)26-14)21(28)25-10-9-16-4-6-17(7-5-16)27-12-11-24-15(2)13-27;1-14-13-20(16-7-5-15(6-8-16)9-10-19)11-12-21(14)17(22)23-18(2,3)4;17-12-7-5-11(6-8-12)9-10-18-15(19)13-3-1-2-4-14(13)16(18)20;1-8-7-11-5-6-12(8)9(13)14-10(2,3)4;1-4-2-3-5-6(10)7(9(12)13)14-8(5)11-4/h6-11,18H,12-16,28H2,1-5H3,(H,29,33);5-12,18H,13-17H2,1-4H3;3-8,15,24H,9-13,23H2,1-2H3,(H,25,28);5-8,14H,9-13,19H2,1-4H3;1-8H,9-10H2;8,11H,5-7H2,1-4H3;2-3H,10H2,1H3,(H,12,13)/t;18-;15-;14-;;;/m.000.../s1
• InChIKey: FZFBUWWGGJTBKS-FHNHIDSESA-N
• XLogP: 20.55
• TPSA: 468.19 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 31
• Rotatable Bonds: 21
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2426.94
LogP ≤ 5	20.55
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-methyl-N-[2-[4-[(3S)-3-methylpiperazin-1-yl]phenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;2-[2-(4-bromophenyl)ethyl]isoindole-1,3-dione;tert-butyl (2S)-4-[4-(2-aminoethyl)phenyl]-2-methylpiperazine-1-carboxylate;tert-butyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]phenyl]-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-4-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl]-2-methylpiperazine-1-carboxylate;tert-butyl 2-methylpiperazine-1-carboxylate?

The IUPAC name of 3-amino-6-methyl-N-[2-[4-[(3S)-3-methylpiperazin-1-yl]phenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;2-[2-(4-bromophenyl)ethyl]isoindole-1,3-dione;tert-butyl (2S)-4-[4-(2-aminoethyl)phenyl]-2-methylpiperazine-1-carboxylate;tert-butyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]phenyl]-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-4-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl]-2-methylpiperazine-1-carboxylate;tert-butyl 2-methylpiperazine-1-carboxylate (CID 158186585) is 3-amino-6-methyl-N-[2-[4-[(3S)-3-methylpiperazin-1-yl]phenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;2-[2-(4-bromophenyl)ethyl]isoindole-1,3-dione;tert-butyl (2S)-4-[4-(2-aminoethyl)phenyl]-2-methylpiperazine-1-carboxylate;tert-butyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]phenyl]-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-4-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl]-2-methylpiperazine-1-carboxylate;tert-butyl 2-methylpiperazine-1-carboxylate.

What is the SMILES notation for 3-amino-6-methyl-N-[2-[4-[(3S)-3-methylpiperazin-1-yl]phenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;2-[2-(4-bromophenyl)ethyl]isoindole-1,3-dione;tert-butyl (2S)-4-[4-(2-aminoethyl)phenyl]-2-methylpiperazine-1-carboxylate;tert-butyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]phenyl]-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-4-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl]-2-methylpiperazine-1-carboxylate;tert-butyl 2-methylpiperazine-1-carboxylate?

The canonical SMILES for 3-amino-6-methyl-N-[2-[4-[(3S)-3-methylpiperazin-1-yl]phenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;2-[2-(4-bromophenyl)ethyl]isoindole-1,3-dione;tert-butyl (2S)-4-[4-(2-aminoethyl)phenyl]-2-methylpiperazine-1-carboxylate;tert-butyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]phenyl]-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-4-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl]-2-methylpiperazine-1-carboxylate;tert-butyl 2-methylpiperazine-1-carboxylate is CC1CNCCN1C(=O)OC(C)(C)C.C[C@H]1CN(c2ccc(CCN)cc2)CCN1C(=O)OC(C)(C)C.C[C@H]1CN(c2ccc(CCN3C(=O)c4ccccc4C3=O)cc2)CCN1C(=O)OC(C)(C)C.Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCN(C(=O)OC(C)(C)C)C(C)C4)cc3)sc2n1.Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCN[C@@H](C)C4)cc3)sc2n1.Cc1ccc2c(N)c(C(=O)O)sc2n1.O=C1c2ccccc2C(=O)N1CCc1ccc(Br)cc1.

What is the InChIKey of 3-amino-6-methyl-N-[2-[4-[(3S)-3-methylpiperazin-1-yl]phenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;2-[2-(4-bromophenyl)ethyl]isoindole-1,3-dione;tert-butyl (2S)-4-[4-(2-aminoethyl)phenyl]-2-methylpiperazine-1-carboxylate;tert-butyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]phenyl]-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-4-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl]-2-methylpiperazine-1-carboxylate;tert-butyl 2-methylpiperazine-1-carboxylate?

The InChIKey is FZFBUWWGGJTBKS-FHNHIDSESA-N. The full InChI is InChI=1S/C27H35N5O3S.C26H31N3O4.C22H27N5OS.C18H29N3O2.C16H12BrNO2.C10H20N2O2.C9H8N2O2S/c1-17-6-11-21-22(28)23(36-25(21)30-17)24(33)29-13-12-19-7-9-20(10-8-19)31-14-15-32(18(2)16-31)26(34)35-27(3,4)5;1-18-17-27(15-16-28(18)25(32)33-26(2,3)4)20-11-9-19(10-12-20)13-14-29-23(30)21-7-5-6-8-22(21)24(29)31;1-14-3-8-18-19(23)20(29-22(18)26-14)21(28)25-10-9-16-4-6-17(7-5-16)27-12-11-24-15(2)13-27;1-14-13-20(16-7-5-15(6-8-16)9-10-19)11-12-21(14)17(22)23-18(2,3)4;17-12-7-5-11(6-8-12)9-10-18-15(19)13-3-1-2-4-14(13)16(18)20;1-8-7-11-5-6-12(8)9(13)14-10(2,3)4;1-4-2-3-5-6(10)7(9(12)13)14-8(5)11-4/h6-11,18H,12-16,28H2,1-5H3,(H,29,33);5-12,18H,13-17H2,1-4H3;3-8,15,24H,9-13,23H2,1-2H3,(H,25,28);5-8,14H,9-13,19H2,1-4H3;1-8H,9-10H2;8,11H,5-7H2,1-4H3;2-3H,10H2,1H3,(H,12,13)/t;18-;15-;14-;;;/m.000.../s1.

What are the key properties of 3-amino-6-methyl-N-[2-[4-[(3S)-3-methylpiperazin-1-yl]phenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;2-[2-(4-bromophenyl)ethyl]isoindole-1,3-dione;tert-butyl (2S)-4-[4-(2-aminoethyl)phenyl]-2-methylpiperazine-1-carboxylate;tert-butyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]phenyl]-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-4-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl]-2-methylpiperazine-1-carboxylate;tert-butyl 2-methylpiperazine-1-carboxylate?

3-amino-6-methyl-N-[2-[4-[(3S)-3-methylpiperazin-1-yl]phenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;2-[2-(4-bromophenyl)ethyl]isoindole-1,3-dione;tert-butyl (2S)-4-[4-(2-aminoethyl)phenyl]-2-methylpiperazine-1-carboxylate;tert-butyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]phenyl]-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-4-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl]-2-methylpiperazine-1-carboxylate;tert-butyl 2-methylpiperazine-1-carboxylate has a molecular weight of 2426.94 g/mol, XLogP of 20.55, 21 rotatable bonds, 9 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-6-methyl-N-[2-[4-[(3S)-3-methylpiperazin-1-yl]phenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;2-[2-(4-bromophenyl)ethyl]isoindole-1,3-dione;tert-butyl (2S)-4-[4-(2-aminoethyl)phenyl]-2-methylpiperazine-1-carboxylate;tert-butyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]phenyl]-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-4-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl]-2-methylpiperazine-1-carboxylate;tert-butyl 2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 158186585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).