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

C71H71F3N18O4S5 — CID 158622958

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

(1R,2R,4R)-5-[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]bicyclo[2.2.1]heptan-2-amine;(1R,2R,4R)-5-[8-ethyl-6-fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]-9H-pyrimido[4,5-b]indol-4-yl]bicyclo[2.2.1]heptan-2-amine;methyl 5-[[4-[(1R,4R,5R)-5-amino-2-bicyclo[2.2.1]heptanyl]-8-ethyl-6-fluoro-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-2-carboxylate (PubChem CID 158622958) has the molecular formula C71H71F3N18O4S5 and a molecular weight of 1457.80 g/mol. Its IUPAC name is (1R,2R,4R)-5-[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]bicyclo[2.2.1]heptan-2-amine;(1R,2R,4R)-5-[8-ethyl-6-fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]-9H-pyrimido[4,5-b]indol-4-yl]bicyclo[2.2.1]heptan-2-amine;methyl 5-[[4-[(1R,4R,5R)-5-amino-2-bicyclo[2.2.1]heptanyl]-8-ethyl-6-fluoro-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-2-carboxylate.

Molecular Properties

• Compound Name: (1R,2R,4R)-5-[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]bicyclo[2.2.1]heptan-2-amine;(1R,2R,4R)-5-[8-ethyl-6-fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]-9H-pyrimido[4,5-b]indol-4-yl]bicyclo[2.2.1]heptan-2-amine;methyl 5-[[4-[(1R,4R,5R)-5-amino-2-bicyclo[2.2.1]heptanyl]-8-ethyl-6-fluoro-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-2-carboxylate
• PubChem CID: 158622958
• Molecular Formula: C71H71F3N18O4S5
• Molecular Weight: 1457.80 g/mol
• Exact Mass: 1456.45
• IUPAC Name: (1R,2R,4R)-5-[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]bicyclo[2.2.1]heptan-2-amine;(1R,2R,4R)-5-[8-ethyl-6-fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]-9H-pyrimido[4,5-b]indol-4-yl]bicyclo[2.2.1]heptan-2-amine;methyl 5-[[4-[(1R,4R,5R)-5-amino-2-bicyclo[2.2.1]heptanyl]-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(C3C[C@H]4C[C@@H]3C[C@H]4N)c12.CCc1cc(F)cc2c1[nH]c1nc(Sc3cnc(-c4nnc(C)o4)s3)nc(C3C[C@H]4C[C@@H]3C[C@H]4N)c12.CCc1cc(F)cc2c1[nH]c1nc(Sc3cnc(C(=O)OC)s3)nc(C3C[C@H]4C[C@@H]3C[C@H]4N)c12
• InChI: InChI=1S/C25H24FN7OS2.C24H24FN5O2S2.C22H23FN6OS/c1-3-11-5-14(26)8-16-19-21(15-6-13-4-12(15)7-17(13)27)30-25(31-22(19)29-20(11)16)36-18-9-28-24(35-18)23-33-32-10(2)34-23;1-3-10-5-13(25)8-15-18-20(14-6-12-4-11(14)7-16(12)26)29-24(30-21(18)28-19(10)15)34-17-9-27-22(33-17)23(31)32-2;1-3-10-5-13(23)8-15-17-19(14-6-12-4-11(14)7-16(12)24)26-21(27-20(17)25-18(10)15)30-22-29-28-9(2)31-22/h5,8-9,12-13,15,17H,3-4,6-7,27H2,1-2H3,(H,29,30,31);5,8-9,11-12,14,16H,3-4,6-7,26H2,1-2H3,(H,28,29,30);5,8,11-12,14,16H,3-4,6-7,24H2,1-2H3,(H,25,26,27)/t12-,13-,15?,17-;2*11-,12-,14?,16-/m111/s1
• InChIKey: HYFQRAOTEZAYLA-AECRSZCOSA-N
• XLogP: 15.27
• TPSA: 328.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 14
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1457.80
LogP ≤ 5	15.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

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

The IUPAC name of (1R,2R,4R)-5-[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]bicyclo[2.2.1]heptan-2-amine;(1R,2R,4R)-5-[8-ethyl-6-fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]-9H-pyrimido[4,5-b]indol-4-yl]bicyclo[2.2.1]heptan-2-amine;methyl 5-[[4-[(1R,4R,5R)-5-amino-2-bicyclo[2.2.1]heptanyl]-8-ethyl-6-fluoro-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-2-carboxylate (CID 158622958) is (1R,2R,4R)-5-[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]bicyclo[2.2.1]heptan-2-amine;(1R,2R,4R)-5-[8-ethyl-6-fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]-9H-pyrimido[4,5-b]indol-4-yl]bicyclo[2.2.1]heptan-2-amine;methyl 5-[[4-[(1R,4R,5R)-5-amino-2-bicyclo[2.2.1]heptanyl]-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,2R,4R)-5-[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]bicyclo[2.2.1]heptan-2-amine;(1R,2R,4R)-5-[8-ethyl-6-fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]-9H-pyrimido[4,5-b]indol-4-yl]bicyclo[2.2.1]heptan-2-amine;methyl 5-[[4-[(1R,4R,5R)-5-amino-2-bicyclo[2.2.1]heptanyl]-8-ethyl-6-fluoro-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-2-carboxylate?

The canonical SMILES for (1R,2R,4R)-5-[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]bicyclo[2.2.1]heptan-2-amine;(1R,2R,4R)-5-[8-ethyl-6-fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]-9H-pyrimido[4,5-b]indol-4-yl]bicyclo[2.2.1]heptan-2-amine;methyl 5-[[4-[(1R,4R,5R)-5-amino-2-bicyclo[2.2.1]heptanyl]-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(C3C[C@H]4C[C@@H]3C[C@H]4N)c12.CCc1cc(F)cc2c1[nH]c1nc(Sc3cnc(-c4nnc(C)o4)s3)nc(C3C[C@H]4C[C@@H]3C[C@H]4N)c12.CCc1cc(F)cc2c1[nH]c1nc(Sc3cnc(C(=O)OC)s3)nc(C3C[C@H]4C[C@@H]3C[C@H]4N)c12.

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

The InChIKey is HYFQRAOTEZAYLA-AECRSZCOSA-N. The full InChI is InChI=1S/C25H24FN7OS2.C24H24FN5O2S2.C22H23FN6OS/c1-3-11-5-14(26)8-16-19-21(15-6-13-4-12(15)7-17(13)27)30-25(31-22(19)29-20(11)16)36-18-9-28-24(35-18)23-33-32-10(2)34-23;1-3-10-5-13(25)8-15-18-20(14-6-12-4-11(14)7-16(12)26)29-24(30-21(18)28-19(10)15)34-17-9-27-22(33-17)23(31)32-2;1-3-10-5-13(23)8-15-17-19(14-6-12-4-11(14)7-16(12)24)26-21(27-20(17)25-18(10)15)30-22-29-28-9(2)31-22/h5,8-9,12-13,15,17H,3-4,6-7,27H2,1-2H3,(H,29,30,31);5,8-9,11-12,14,16H,3-4,6-7,26H2,1-2H3,(H,28,29,30);5,8,11-12,14,16H,3-4,6-7,24H2,1-2H3,(H,25,26,27)/t12-,13-,15?,17-;2*11-,12-,14?,16-/m111/s1.

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

(1R,2R,4R)-5-[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]bicyclo[2.2.1]heptan-2-amine;(1R,2R,4R)-5-[8-ethyl-6-fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]-9H-pyrimido[4,5-b]indol-4-yl]bicyclo[2.2.1]heptan-2-amine;methyl 5-[[4-[(1R,4R,5R)-5-amino-2-bicyclo[2.2.1]heptanyl]-8-ethyl-6-fluoro-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-2-carboxylate has a molecular weight of 1457.80 g/mol, XLogP of 15.27, 14 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,4R)-5-[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]bicyclo[2.2.1]heptan-2-amine;(1R,2R,4R)-5-[8-ethyl-6-fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]-9H-pyrimido[4,5-b]indol-4-yl]bicyclo[2.2.1]heptan-2-amine;methyl 5-[[4-[(1R,4R,5R)-5-amino-2-bicyclo[2.2.1]heptanyl]-8-ethyl-6-fluoro-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 158622958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).