7-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2,5-difluorophenyl]ethyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide;7-amino-3-methylthieno[2,3-b]pyrazine-6-carboxylic acid;tert-butyl 3-[4-(2-aminoethyl)-2,5-difluorophenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[4-[2-[(7-amino-3-methylthieno[2,3-b]pyrazine-6-carbonyl)amino]ethyl]-2,5-difluorophenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C76H90F6N18O8S3 — CID 161158989

About 7-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2,5-difluorophenyl]ethyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide;7-amino-3-methylthieno[2,3-b]pyrazine-6-carboxylic acid;tert-butyl 3-[4-(2-aminoethyl)-2,5-difluorophenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[4-[2-[(7-amino-3-methylthieno[2,3-b]pyrazine-6-carbonyl)amino]ethyl]-2,5-difluorophenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

7-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2,5-difluorophenyl]ethyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide;7-amino-3-methylthieno[2,3-b]pyrazine-6-carboxylic acid;tert-butyl 3-[4-(2-aminoethyl)-2,5-difluorophenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[4-[2-[(7-amino-3-methylthieno[2,3-b]pyrazine-6-carbonyl)amino]ethyl]-2,5-difluorophenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 161158989) has the molecular formula C76H90F6N18O8S3 and a molecular weight of 1593.86 g/mol. Its IUPAC name is 7-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2,5-difluorophenyl]ethyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide;7-amino-3-methylthieno[2,3-b]pyrazine-6-carboxylic acid;tert-butyl 3-[4-(2-aminoethyl)-2,5-difluorophenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[4-[2-[(7-amino-3-methylthieno[2,3-b]pyrazine-6-carbonyl)amino]ethyl]-2,5-difluorophenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: 7-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2,5-difluorophenyl]ethyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide;7-amino-3-methylthieno[2,3-b]pyrazine-6-carboxylic acid;tert-butyl 3-[4-(2-aminoethyl)-2,5-difluorophenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[4-[2-[(7-amino-3-methylthieno[2,3-b]pyrazine-6-carbonyl)amino]ethyl]-2,5-difluorophenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 161158989
• Molecular Formula: C76H90F6N18O8S3
• Molecular Weight: 1593.86 g/mol
• Exact Mass: 1592.63
• IUPAC Name: 7-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2,5-difluorophenyl]ethyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide;7-amino-3-methylthieno[2,3-b]pyrazine-6-carboxylic acid;tert-butyl 3-[4-(2-aminoethyl)-2,5-difluorophenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[4-[2-[(7-amino-3-methylthieno[2,3-b]pyrazine-6-carbonyl)amino]ethyl]-2,5-difluorophenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C2CCC1CN(c1cc(F)c(CCN)cc1F)C2.Cc1cnc2c(N)c(C(=O)NCCc3cc(F)c(N4CC5CCC(C4)N5)cc3F)sc2n1.Cc1cnc2c(N)c(C(=O)NCCc3cc(F)c(N4CC5CCC(C4)N5C(=O)OC(C)(C)C)cc3F)sc2n1.Cc1cnc2c(N)c(C(=O)O)sc2n1
• InChI: InChI=1S/C27H32F2N6O3S.C22H24F2N6OS.C19H27F2N3O2.C8H7N3O2S/c1-14-11-32-22-21(30)23(39-25(22)33-14)24(36)31-8-7-15-9-19(29)20(10-18(15)28)34-12-16-5-6-17(13-34)35(16)26(37)38-27(2,3)4;1-11-8-27-19-18(25)20(32-22(19)28-11)21(31)26-5-4-12-6-16(24)17(7-15(12)23)30-9-13-2-3-14(10-30)29-13;1-19(2,3)26-18(25)24-13-4-5-14(24)11-23(10-13)17-9-15(20)12(6-7-22)8-16(17)21;1-3-2-10-5-4(9)6(8(12)13)14-7(5)11-3/h9-11,16-17H,5-8,12-13,30H2,1-4H3,(H,31,36);6-8,13-14,29H,2-5,9-10,25H2,1H3,(H,26,31);8-9,13-14H,4-7,10-11,22H2,1-3H3;2H,9H2,1H3,(H,12,13)
• InChIKey: UPRGNHLCGHTNET-UHFFFAOYSA-N
• XLogP: 11.53
• TPSA: 357.75 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 14
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1593.86
LogP ≤ 5	11.53
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 7-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2,5-difluorophenyl]ethyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide;7-amino-3-methylthieno[2,3-b]pyrazine-6-carboxylic acid;tert-butyl 3-[4-(2-aminoethyl)-2,5-difluorophenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[4-[2-[(7-amino-3-methylthieno[2,3-b]pyrazine-6-carbonyl)amino]ethyl]-2,5-difluorophenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of 7-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2,5-difluorophenyl]ethyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide;7-amino-3-methylthieno[2,3-b]pyrazine-6-carboxylic acid;tert-butyl 3-[4-(2-aminoethyl)-2,5-difluorophenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[4-[2-[(7-amino-3-methylthieno[2,3-b]pyrazine-6-carbonyl)amino]ethyl]-2,5-difluorophenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 161158989) is 7-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2,5-difluorophenyl]ethyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide;7-amino-3-methylthieno[2,3-b]pyrazine-6-carboxylic acid;tert-butyl 3-[4-(2-aminoethyl)-2,5-difluorophenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[4-[2-[(7-amino-3-methylthieno[2,3-b]pyrazine-6-carbonyl)amino]ethyl]-2,5-difluorophenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for 7-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2,5-difluorophenyl]ethyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide;7-amino-3-methylthieno[2,3-b]pyrazine-6-carboxylic acid;tert-butyl 3-[4-(2-aminoethyl)-2,5-difluorophenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[4-[2-[(7-amino-3-methylthieno[2,3-b]pyrazine-6-carbonyl)amino]ethyl]-2,5-difluorophenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for 7-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2,5-difluorophenyl]ethyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide;7-amino-3-methylthieno[2,3-b]pyrazine-6-carboxylic acid;tert-butyl 3-[4-(2-aminoethyl)-2,5-difluorophenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[4-[2-[(7-amino-3-methylthieno[2,3-b]pyrazine-6-carbonyl)amino]ethyl]-2,5-difluorophenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CN(c1cc(F)c(CCN)cc1F)C2.Cc1cnc2c(N)c(C(=O)NCCc3cc(F)c(N4CC5CCC(C4)N5)cc3F)sc2n1.Cc1cnc2c(N)c(C(=O)NCCc3cc(F)c(N4CC5CCC(C4)N5C(=O)OC(C)(C)C)cc3F)sc2n1.Cc1cnc2c(N)c(C(=O)O)sc2n1.

What is the InChIKey of 7-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2,5-difluorophenyl]ethyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide;7-amino-3-methylthieno[2,3-b]pyrazine-6-carboxylic acid;tert-butyl 3-[4-(2-aminoethyl)-2,5-difluorophenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[4-[2-[(7-amino-3-methylthieno[2,3-b]pyrazine-6-carbonyl)amino]ethyl]-2,5-difluorophenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is UPRGNHLCGHTNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N6O3S.C22H24F2N6OS.C19H27F2N3O2.C8H7N3O2S/c1-14-11-32-22-21(30)23(39-25(22)33-14)24(36)31-8-7-15-9-19(29)20(10-18(15)28)34-12-16-5-6-17(13-34)35(16)26(37)38-27(2,3)4;1-11-8-27-19-18(25)20(32-22(19)28-11)21(31)26-5-4-12-6-16(24)17(7-15(12)23)30-9-13-2-3-14(10-30)29-13;1-19(2,3)26-18(25)24-13-4-5-14(24)11-23(10-13)17-9-15(20)12(6-7-22)8-16(17)21;1-3-2-10-5-4(9)6(8(12)13)14-7(5)11-3/h9-11,16-17H,5-8,12-13,30H2,1-4H3,(H,31,36);6-8,13-14,29H,2-5,9-10,25H2,1H3,(H,26,31);8-9,13-14H,4-7,10-11,22H2,1-3H3;2H,9H2,1H3,(H,12,13).

What are the key properties of 7-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2,5-difluorophenyl]ethyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide;7-amino-3-methylthieno[2,3-b]pyrazine-6-carboxylic acid;tert-butyl 3-[4-(2-aminoethyl)-2,5-difluorophenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[4-[2-[(7-amino-3-methylthieno[2,3-b]pyrazine-6-carbonyl)amino]ethyl]-2,5-difluorophenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

7-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2,5-difluorophenyl]ethyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide;7-amino-3-methylthieno[2,3-b]pyrazine-6-carboxylic acid;tert-butyl 3-[4-(2-aminoethyl)-2,5-difluorophenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[4-[2-[(7-amino-3-methylthieno[2,3-b]pyrazine-6-carbonyl)amino]ethyl]-2,5-difluorophenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 1593.86 g/mol, XLogP of 11.53, 14 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 7-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2,5-difluorophenyl]ethyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide;7-amino-3-methylthieno[2,3-b]pyrazine-6-carboxylic acid;tert-butyl 3-[4-(2-aminoethyl)-2,5-difluorophenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[4-[2-[(7-amino-3-methylthieno[2,3-b]pyrazine-6-carbonyl)amino]ethyl]-2,5-difluorophenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 161158989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).