3-amino-N-[2-(2,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;tert-butyl 4-[4-(2-aminoethyl)-2,5-difluorophenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2,5-difluorophenyl]piperazine-1-carboxylate

C73H87F6N15O8S3 — CID 157130489

About 3-amino-N-[2-(2,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;tert-butyl 4-[4-(2-aminoethyl)-2,5-difluorophenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2,5-difluorophenyl]piperazine-1-carboxylate

3-amino-N-[2-(2,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;tert-butyl 4-[4-(2-aminoethyl)-2,5-difluorophenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2,5-difluorophenyl]piperazine-1-carboxylate (PubChem CID 157130489) has the molecular formula C73H87F6N15O8S3 and a molecular weight of 1512.78 g/mol. Its IUPAC name is 3-amino-N-[2-(2,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;tert-butyl 4-[4-(2-aminoethyl)-2,5-difluorophenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2,5-difluorophenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: 3-amino-N-[2-(2,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;tert-butyl 4-[4-(2-aminoethyl)-2,5-difluorophenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2,5-difluorophenyl]piperazine-1-carboxylate
• PubChem CID: 157130489
• Molecular Formula: C73H87F6N15O8S3
• Molecular Weight: 1512.78 g/mol
• Exact Mass: 1511.59
• IUPAC Name: 3-amino-N-[2-(2,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;tert-butyl 4-[4-(2-aminoethyl)-2,5-difluorophenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2,5-difluorophenyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2cc(F)c(CCN)cc2F)CC1.Cc1ccc2c(N)c(C(=O)NCCc3cc(F)c(N4CCN(C(=O)OC(C)(C)C)CC4)cc3F)sc2n1.Cc1ccc2c(N)c(C(=O)NCCc3cc(F)c(N4CCNCC4)cc3F)sc2n1.Cc1ccc2c(N)c(C(=O)O)sc2n1
• InChI: InChI=1S/C26H31F2N5O3S.C21H23F2N5OS.C17H25F2N3O2.C9H8N2O2S/c1-15-5-6-17-21(29)22(37-24(17)31-15)23(34)30-8-7-16-13-19(28)20(14-18(16)27)32-9-11-33(12-10-32)25(35)36-26(2,3)4;1-12-2-3-14-18(24)19(30-21(14)27-12)20(29)26-5-4-13-10-16(23)17(11-15(13)22)28-8-6-25-7-9-28;1-17(2,3)24-16(23)22-8-6-21(7-9-22)15-11-13(18)12(4-5-20)10-14(15)19;1-4-2-3-5-6(10)7(9(12)13)14-8(5)11-4/h5-6,13-14H,7-12,29H2,1-4H3,(H,30,34);2-3,10-11,25H,4-9,24H2,1H3,(H,26,29);10-11H,4-9,20H2,1-3H3;2-3H,10H2,1H3,(H,12,13)
• InChIKey: AIZXIKVVDYEIIH-UHFFFAOYSA-N
• XLogP: 11.75
• TPSA: 319.08 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1512.78
LogP ≤ 5	11.75
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-(2,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;tert-butyl 4-[4-(2-aminoethyl)-2,5-difluorophenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2,5-difluorophenyl]piperazine-1-carboxylate?

The IUPAC name of 3-amino-N-[2-(2,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;tert-butyl 4-[4-(2-aminoethyl)-2,5-difluorophenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2,5-difluorophenyl]piperazine-1-carboxylate (CID 157130489) is 3-amino-N-[2-(2,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;tert-butyl 4-[4-(2-aminoethyl)-2,5-difluorophenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2,5-difluorophenyl]piperazine-1-carboxylate.

What is the SMILES notation for 3-amino-N-[2-(2,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;tert-butyl 4-[4-(2-aminoethyl)-2,5-difluorophenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2,5-difluorophenyl]piperazine-1-carboxylate?

The canonical SMILES for 3-amino-N-[2-(2,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;tert-butyl 4-[4-(2-aminoethyl)-2,5-difluorophenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2,5-difluorophenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc(F)c(CCN)cc2F)CC1.Cc1ccc2c(N)c(C(=O)NCCc3cc(F)c(N4CCN(C(=O)OC(C)(C)C)CC4)cc3F)sc2n1.Cc1ccc2c(N)c(C(=O)NCCc3cc(F)c(N4CCNCC4)cc3F)sc2n1.Cc1ccc2c(N)c(C(=O)O)sc2n1.

What is the InChIKey of 3-amino-N-[2-(2,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;tert-butyl 4-[4-(2-aminoethyl)-2,5-difluorophenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2,5-difluorophenyl]piperazine-1-carboxylate?

The InChIKey is AIZXIKVVDYEIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2N5O3S.C21H23F2N5OS.C17H25F2N3O2.C9H8N2O2S/c1-15-5-6-17-21(29)22(37-24(17)31-15)23(34)30-8-7-16-13-19(28)20(14-18(16)27)32-9-11-33(12-10-32)25(35)36-26(2,3)4;1-12-2-3-14-18(24)19(30-21(14)27-12)20(29)26-5-4-13-10-16(23)17(11-15(13)22)28-8-6-25-7-9-28;1-17(2,3)24-16(23)22-8-6-21(7-9-22)15-11-13(18)12(4-5-20)10-14(15)19;1-4-2-3-5-6(10)7(9(12)13)14-8(5)11-4/h5-6,13-14H,7-12,29H2,1-4H3,(H,30,34);2-3,10-11,25H,4-9,24H2,1H3,(H,26,29);10-11H,4-9,20H2,1-3H3;2-3H,10H2,1H3,(H,12,13).

What are the key properties of 3-amino-N-[2-(2,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;tert-butyl 4-[4-(2-aminoethyl)-2,5-difluorophenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2,5-difluorophenyl]piperazine-1-carboxylate?

3-amino-N-[2-(2,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;tert-butyl 4-[4-(2-aminoethyl)-2,5-difluorophenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2,5-difluorophenyl]piperazine-1-carboxylate has a molecular weight of 1512.78 g/mol, XLogP of 11.75, 14 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[2-(2,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;tert-butyl 4-[4-(2-aminoethyl)-2,5-difluorophenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2,5-difluorophenyl]piperazine-1-carboxylate is sourced from PubChem (CID 157130489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).