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

C91H95F4N25O6S3 — CID 161036679

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

4-[[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1-methylpyridin-2-one;(1R,2R,4R)-5-[8-ethyl-6-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)oxy]-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-oxadiazol-2-yl)sulfanyl]-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]amino]-1,3-thiazole-2-carboxylate (PubChem CID 161036679) has the molecular formula C91H95F4N25O6S3 and a molecular weight of 1807.12 g/mol. Its IUPAC name is 4-[[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1-methylpyridin-2-one;(1R,2R,4R)-5-[8-ethyl-6-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)oxy]-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-oxadiazol-2-yl)sulfanyl]-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]amino]-1,3-thiazole-2-carboxylate.

Molecular Properties

• Compound Name: 4-[[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1-methylpyridin-2-one;(1R,2R,4R)-5-[8-ethyl-6-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)oxy]-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-oxadiazol-2-yl)sulfanyl]-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]amino]-1,3-thiazole-2-carboxylate
• PubChem CID: 161036679
• Molecular Formula: C91H95F4N25O6S3
• Molecular Weight: 1807.12 g/mol
• Exact Mass: 1805.70
• IUPAC Name: 4-[[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1-methylpyridin-2-one;(1R,2R,4R)-5-[8-ethyl-6-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)oxy]-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-oxadiazol-2-yl)sulfanyl]-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]amino]-1,3-thiazole-2-carboxylate
• SMILES: CCc1cc(F)cc2c1[nH]c1nc(Nc3cnc(C(=O)OC)s3)nc(C3C[C@H]4C[C@@H]3C[C@H]4N)c12.CCc1cc(F)cc2c1[nH]c1nc(Oc3nnc(C)o3)nc(C3C[C@H]4C[C@@H]3C[C@H]4N)c12.CCc1cc(F)cc2c1[nH]c1nc(Sc3nnc(C)o3)nc(C3C[C@H]4C[C@@H]3C[C@H]4N)c12.CNc1cc(F)cc2c1[nH]c1nc(Sc3ccn(C)c(=O)c3)nc(N3C[C@H]4C[C@@H]3C[C@H]4N)c12
• InChI: InChI=1S/C24H25FN6O2S.C23H24FN7OS.C22H23FN6O2.C22H23FN6OS/c1-3-10-5-13(25)8-15-18-20(14-6-12-4-11(14)7-16(12)26)30-24(31-21(18)29-19(10)15)28-17-9-27-22(34-17)23(32)33-2;1-26-17-7-12(24)6-15-19-21(27-20(15)17)28-23(33-14-3-4-30(2)18(32)9-14)29-22(19)31-10-11-5-13(31)8-16(11)25;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)31-22-29-28-9(2)30-22/h5,8-9,11-12,14,16H,3-4,6-7,26H2,1-2H3,(H2,28,29,30,31);3-4,6-7,9,11,13,16,26H,5,8,10,25H2,1-2H3,(H,27,28,29);2*5,8,11-12,14,16H,3-4,6-7,24H2,1-2H3,(H,25,26,27)/t11-,12-,14?,16-;11-,13-,16-;2*11-,12-,14?,16-/m1111/s1
• InChIKey: UAIMSYJQNCJMOQ-VGYDTSKOSA-N
• XLogP: 16.34
• TPSA: 445.92 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 30
• Rotatable Bonds: 17
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1807.12
LogP ≤ 5	16.34
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

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

The IUPAC name of 4-[[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1-methylpyridin-2-one;(1R,2R,4R)-5-[8-ethyl-6-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)oxy]-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-oxadiazol-2-yl)sulfanyl]-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]amino]-1,3-thiazole-2-carboxylate (CID 161036679) is 4-[[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1-methylpyridin-2-one;(1R,2R,4R)-5-[8-ethyl-6-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)oxy]-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-oxadiazol-2-yl)sulfanyl]-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]amino]-1,3-thiazole-2-carboxylate.

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

The canonical SMILES for 4-[[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1-methylpyridin-2-one;(1R,2R,4R)-5-[8-ethyl-6-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)oxy]-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-oxadiazol-2-yl)sulfanyl]-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]amino]-1,3-thiazole-2-carboxylate is CCc1cc(F)cc2c1[nH]c1nc(Nc3cnc(C(=O)OC)s3)nc(C3C[C@H]4C[C@@H]3C[C@H]4N)c12.CCc1cc(F)cc2c1[nH]c1nc(Oc3nnc(C)o3)nc(C3C[C@H]4C[C@@H]3C[C@H]4N)c12.CCc1cc(F)cc2c1[nH]c1nc(Sc3nnc(C)o3)nc(C3C[C@H]4C[C@@H]3C[C@H]4N)c12.CNc1cc(F)cc2c1[nH]c1nc(Sc3ccn(C)c(=O)c3)nc(N3C[C@H]4C[C@@H]3C[C@H]4N)c12.

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

The InChIKey is UAIMSYJQNCJMOQ-VGYDTSKOSA-N. The full InChI is InChI=1S/C24H25FN6O2S.C23H24FN7OS.C22H23FN6O2.C22H23FN6OS/c1-3-10-5-13(25)8-15-18-20(14-6-12-4-11(14)7-16(12)26)30-24(31-21(18)29-19(10)15)28-17-9-27-22(34-17)23(32)33-2;1-26-17-7-12(24)6-15-19-21(27-20(15)17)28-23(33-14-3-4-30(2)18(32)9-14)29-22(19)31-10-11-5-13(31)8-16(11)25;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)31-22-29-28-9(2)30-22/h5,8-9,11-12,14,16H,3-4,6-7,26H2,1-2H3,(H2,28,29,30,31);3-4,6-7,9,11,13,16,26H,5,8,10,25H2,1-2H3,(H,27,28,29);2*5,8,11-12,14,16H,3-4,6-7,24H2,1-2H3,(H,25,26,27)/t11-,12-,14?,16-;11-,13-,16-;2*11-,12-,14?,16-/m1111/s1.

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

4-[[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1-methylpyridin-2-one;(1R,2R,4R)-5-[8-ethyl-6-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)oxy]-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-oxadiazol-2-yl)sulfanyl]-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]amino]-1,3-thiazole-2-carboxylate has a molecular weight of 1807.12 g/mol, XLogP of 16.34, 17 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1-methylpyridin-2-one;(1R,2R,4R)-5-[8-ethyl-6-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)oxy]-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-oxadiazol-2-yl)sulfanyl]-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]amino]-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 161036679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).