(1R,4R,5R)-2-[8-ethyl-6-fluoro-2-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3-thiazol-5-yl]sulfanyl]-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-amine;(1R,4R,5R)-2-[8-ethyl-6-fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-amine;methyl 5-[[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-8-ethyl-6-fluoro-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-2-carboxylate

C68H68F3N21O4S5 — CID 159903439

About (1R,4R,5R)-2-[8-ethyl-6-fluoro-2-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3-thiazol-5-yl]sulfanyl]-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-amine;(1R,4R,5R)-2-[8-ethyl-6-fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-amine;methyl 5-[[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-8-ethyl-6-fluoro-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-2-carboxylate

(1R,4R,5R)-2-[8-ethyl-6-fluoro-2-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3-thiazol-5-yl]sulfanyl]-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-amine;(1R,4R,5R)-2-[8-ethyl-6-fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-amine;methyl 5-[[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-8-ethyl-6-fluoro-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-2-carboxylate (PubChem CID 159903439) has the molecular formula C68H68F3N21O4S5 and a molecular weight of 1460.76 g/mol. Its IUPAC name is (1R,4R,5R)-2-[8-ethyl-6-fluoro-2-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3-thiazol-5-yl]sulfanyl]-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-amine;(1R,4R,5R)-2-[8-ethyl-6-fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-amine;methyl 5-[[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-8-ethyl-6-fluoro-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-2-carboxylate.

Molecular Properties

• Compound Name: (1R,4R,5R)-2-[8-ethyl-6-fluoro-2-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3-thiazol-5-yl]sulfanyl]-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-amine;(1R,4R,5R)-2-[8-ethyl-6-fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-amine;methyl 5-[[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-8-ethyl-6-fluoro-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-2-carboxylate
• PubChem CID: 159903439
• Molecular Formula: C68H68F3N21O4S5
• Molecular Weight: 1460.76 g/mol
• Exact Mass: 1459.43
• IUPAC Name: (1R,4R,5R)-2-[8-ethyl-6-fluoro-2-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3-thiazol-5-yl]sulfanyl]-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-amine;(1R,4R,5R)-2-[8-ethyl-6-fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-amine;methyl 5-[[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-8-ethyl-6-fluoro-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-2-carboxylate
• SMILES: CCc1cc(F)cc2c1[nH]c1nc(Oc3nnc(C)s3)nc(N3C[C@H]4C[C@@H]3C[C@H]4N)c12.CCc1cc(F)cc2c1[nH]c1nc(Sc3cnc(-c4nnc(C)o4)s3)nc(N3C[C@H]4C[C@@H]3C[C@H]4N)c12.CCc1cc(F)cc2c1[nH]c1nc(Sc3cnc(C(=O)OC)s3)nc(N3C[C@H]4C[C@@H]3C[C@H]4N)c12
• InChI: InChI=1S/C24H23FN8OS2.C23H23FN6O2S2.C21H22FN7OS/c1-3-11-4-13(25)6-15-18-20(28-19(11)15)29-24(30-21(18)33-9-12-5-14(33)7-16(12)26)36-17-8-27-23(35-17)22-32-31-10(2)34-22;1-3-10-4-12(24)6-14-17-19(27-18(10)14)28-23(34-16-8-26-21(33-16)22(31)32-2)29-20(17)30-9-11-5-13(30)7-15(11)25;1-3-10-4-12(22)6-14-16-18(24-17(10)14)25-20(30-21-28-27-9(2)31-21)26-19(16)29-8-11-5-13(29)7-15(11)23/h4,6,8,12,14,16H,3,5,7,9,26H2,1-2H3,(H,28,29,30);4,6,8,11,13,15H,3,5,7,9,25H2,1-2H3,(H,27,28,29);4,6,11,13,15H,3,5,7-8,23H2,1-2H3,(H,24,25,26)/t12-,14-,16-;2*11-,13-,15-/m111/s1
• InChIKey: NWGIEODNWSDIHZ-OYIPNTITSA-N
• XLogP: 12.53
• TPSA: 338.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 14
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1460.76
LogP ≤ 5	12.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5R)-2-[8-ethyl-6-fluoro-2-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3-thiazol-5-yl]sulfanyl]-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-amine;(1R,4R,5R)-2-[8-ethyl-6-fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-amine;methyl 5-[[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-8-ethyl-6-fluoro-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-2-carboxylate?

The IUPAC name of (1R,4R,5R)-2-[8-ethyl-6-fluoro-2-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3-thiazol-5-yl]sulfanyl]-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-amine;(1R,4R,5R)-2-[8-ethyl-6-fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-amine;methyl 5-[[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-8-ethyl-6-fluoro-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-2-carboxylate (CID 159903439) is (1R,4R,5R)-2-[8-ethyl-6-fluoro-2-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3-thiazol-5-yl]sulfanyl]-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-amine;(1R,4R,5R)-2-[8-ethyl-6-fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-amine;methyl 5-[[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-8-ethyl-6-fluoro-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-2-carboxylate.

What is the SMILES notation for (1R,4R,5R)-2-[8-ethyl-6-fluoro-2-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3-thiazol-5-yl]sulfanyl]-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-amine;(1R,4R,5R)-2-[8-ethyl-6-fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-amine;methyl 5-[[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-8-ethyl-6-fluoro-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-2-carboxylate?

The canonical SMILES for (1R,4R,5R)-2-[8-ethyl-6-fluoro-2-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3-thiazol-5-yl]sulfanyl]-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-amine;(1R,4R,5R)-2-[8-ethyl-6-fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-amine;methyl 5-[[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-8-ethyl-6-fluoro-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-2-carboxylate is CCc1cc(F)cc2c1[nH]c1nc(Oc3nnc(C)s3)nc(N3C[C@H]4C[C@@H]3C[C@H]4N)c12.CCc1cc(F)cc2c1[nH]c1nc(Sc3cnc(-c4nnc(C)o4)s3)nc(N3C[C@H]4C[C@@H]3C[C@H]4N)c12.CCc1cc(F)cc2c1[nH]c1nc(Sc3cnc(C(=O)OC)s3)nc(N3C[C@H]4C[C@@H]3C[C@H]4N)c12.

What is the InChIKey of (1R,4R,5R)-2-[8-ethyl-6-fluoro-2-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3-thiazol-5-yl]sulfanyl]-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-amine;(1R,4R,5R)-2-[8-ethyl-6-fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-amine;methyl 5-[[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-8-ethyl-6-fluoro-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-2-carboxylate?

The InChIKey is NWGIEODNWSDIHZ-OYIPNTITSA-N. The full InChI is InChI=1S/C24H23FN8OS2.C23H23FN6O2S2.C21H22FN7OS/c1-3-11-4-13(25)6-15-18-20(28-19(11)15)29-24(30-21(18)33-9-12-5-14(33)7-16(12)26)36-17-8-27-23(35-17)22-32-31-10(2)34-22;1-3-10-4-12(24)6-14-17-19(27-18(10)14)28-23(34-16-8-26-21(33-16)22(31)32-2)29-20(17)30-9-11-5-13(30)7-15(11)25;1-3-10-4-12(22)6-14-16-18(24-17(10)14)25-20(30-21-28-27-9(2)31-21)26-19(16)29-8-11-5-13(29)7-15(11)23/h4,6,8,12,14,16H,3,5,7,9,26H2,1-2H3,(H,28,29,30);4,6,8,11,13,15H,3,5,7,9,25H2,1-2H3,(H,27,28,29);4,6,11,13,15H,3,5,7-8,23H2,1-2H3,(H,24,25,26)/t12-,14-,16-;2*11-,13-,15-/m111/s1.

What are the key properties of (1R,4R,5R)-2-[8-ethyl-6-fluoro-2-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3-thiazol-5-yl]sulfanyl]-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-amine;(1R,4R,5R)-2-[8-ethyl-6-fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-amine;methyl 5-[[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-8-ethyl-6-fluoro-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-2-carboxylate?

(1R,4R,5R)-2-[8-ethyl-6-fluoro-2-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3-thiazol-5-yl]sulfanyl]-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-amine;(1R,4R,5R)-2-[8-ethyl-6-fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-amine;methyl 5-[[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-8-ethyl-6-fluoro-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-2-carboxylate has a molecular weight of 1460.76 g/mol, XLogP of 12.53, 14 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4R,5R)-2-[8-ethyl-6-fluoro-2-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3-thiazol-5-yl]sulfanyl]-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-amine;(1R,4R,5R)-2-[8-ethyl-6-fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-amine;methyl 5-[[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-8-ethyl-6-fluoro-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 159903439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).