1-(1-bicyclo[2.2.2]octanyl)-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-cyclohexyl-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-(3-fluoro-3-methylcyclobutyl)-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-[1-(trifluoromethyl)cyclopropyl]ethanone

C99H108F8N24O8S4 — CID 161072853

About 1-(1-bicyclo[2.2.2]octanyl)-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-cyclohexyl-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-(3-fluoro-3-methylcyclobutyl)-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-[1-(trifluoromethyl)cyclopropyl]ethanone

1-(1-bicyclo[2.2.2]octanyl)-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-cyclohexyl-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-(3-fluoro-3-methylcyclobutyl)-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-[1-(trifluoromethyl)cyclopropyl]ethanone (PubChem CID 161072853) has the molecular formula C99H108F8N24O8S4 and a molecular weight of 2042.36 g/mol. Its IUPAC name is 1-(1-bicyclo[2.2.2]octanyl)-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-cyclohexyl-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-(3-fluoro-3-methylcyclobutyl)-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-[1-(trifluoromethyl)cyclopropyl]ethanone.

Molecular Properties

• Compound Name: 1-(1-bicyclo[2.2.2]octanyl)-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-cyclohexyl-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-(3-fluoro-3-methylcyclobutyl)-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-[1-(trifluoromethyl)cyclopropyl]ethanone
• PubChem CID: 161072853
• Molecular Formula: C99H108F8N24O8S4
• Molecular Weight: 2042.36 g/mol
• Exact Mass: 2040.75
• IUPAC Name: 1-(1-bicyclo[2.2.2]octanyl)-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-cyclohexyl-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-(3-fluoro-3-methylcyclobutyl)-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-[1-(trifluoromethyl)cyclopropyl]ethanone
• SMILES: Cc1nc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)N3CC(CC(=O)C4(C(F)(F)F)CC4)C3)c2s1.Cc1nc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)N3CC(CC(=O)C45CCC(CC4)CC5)C3)c2s1.Cc1nc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)N3CC(CC(=O)C4CC(C)(F)C4)C3)c2s1.Cc1nc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)N3CC(CC(=O)C4CCCCC4)C3)c2s1
• InChI: InChI=1S/C27H31FN6O2S.C25H29FN6O2S.C24H26F2N6O2S.C23H22F4N6O2S/c1-15(19-10-20(28)12-29-11-19)30-26-32-22(23-24(33-26)31-16(2)37-23)25(36)34-13-18(14-34)9-21(35)27-6-3-17(4-7-27)5-8-27;1-14(18-9-19(26)11-27-10-18)28-25-30-21(22-23(31-25)29-15(2)35-22)24(34)32-12-16(13-32)8-20(33)17-6-4-3-5-7-17;1-12(15-5-17(25)9-27-8-15)28-23-30-19(20-21(31-23)29-13(2)35-20)22(34)32-10-14(11-32)4-18(33)16-6-24(3,26)7-16;1-11(14-6-15(24)8-28-7-14)29-21-31-17(18-19(32-21)30-12(2)36-18)20(35)33-9-13(10-33)5-16(34)22(3-4-22)23(25,26)27/h10-12,15,17-18H,3-9,13-14H2,1-2H3,(H,30,32,33);9-11,14,16-17H,3-8,12-13H2,1-2H3,(H,28,30,31);5,8-9,12,14,16H,4,6-7,10-11H2,1-3H3,(H,28,30,31);6-8,11,13H,3-5,9-10H2,1-2H3,(H,29,31,32)/t15-,17?,27?;14-;12-,16?,24?;11-/m0000/s1
• InChIKey: UEWPWDUDPNXQLU-MKMLEVBNSA-N
• XLogP: 18.56
• TPSA: 403.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 32
• Rotatable Bonds: 28
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2042.36
LogP ≤ 5	18.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	32

Frequently Asked Questions

What is the IUPAC name of 1-(1-bicyclo[2.2.2]octanyl)-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-cyclohexyl-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-(3-fluoro-3-methylcyclobutyl)-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-[1-(trifluoromethyl)cyclopropyl]ethanone?

The IUPAC name of 1-(1-bicyclo[2.2.2]octanyl)-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-cyclohexyl-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-(3-fluoro-3-methylcyclobutyl)-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-[1-(trifluoromethyl)cyclopropyl]ethanone (CID 161072853) is 1-(1-bicyclo[2.2.2]octanyl)-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-cyclohexyl-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-(3-fluoro-3-methylcyclobutyl)-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-[1-(trifluoromethyl)cyclopropyl]ethanone.

What is the SMILES notation for 1-(1-bicyclo[2.2.2]octanyl)-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-cyclohexyl-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-(3-fluoro-3-methylcyclobutyl)-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-[1-(trifluoromethyl)cyclopropyl]ethanone?

The canonical SMILES for 1-(1-bicyclo[2.2.2]octanyl)-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-cyclohexyl-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-(3-fluoro-3-methylcyclobutyl)-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-[1-(trifluoromethyl)cyclopropyl]ethanone is Cc1nc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)N3CC(CC(=O)C4(C(F)(F)F)CC4)C3)c2s1.Cc1nc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)N3CC(CC(=O)C45CCC(CC4)CC5)C3)c2s1.Cc1nc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)N3CC(CC(=O)C4CC(C)(F)C4)C3)c2s1.Cc1nc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)N3CC(CC(=O)C4CCCCC4)C3)c2s1.

What is the InChIKey of 1-(1-bicyclo[2.2.2]octanyl)-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-cyclohexyl-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-(3-fluoro-3-methylcyclobutyl)-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-[1-(trifluoromethyl)cyclopropyl]ethanone?

The InChIKey is UEWPWDUDPNXQLU-MKMLEVBNSA-N. The full InChI is InChI=1S/C27H31FN6O2S.C25H29FN6O2S.C24H26F2N6O2S.C23H22F4N6O2S/c1-15(19-10-20(28)12-29-11-19)30-26-32-22(23-24(33-26)31-16(2)37-23)25(36)34-13-18(14-34)9-21(35)27-6-3-17(4-7-27)5-8-27;1-14(18-9-19(26)11-27-10-18)28-25-30-21(22-23(31-25)29-15(2)35-22)24(34)32-12-16(13-32)8-20(33)17-6-4-3-5-7-17;1-12(15-5-17(25)9-27-8-15)28-23-30-19(20-21(31-23)29-13(2)35-20)22(34)32-10-14(11-32)4-18(33)16-6-24(3,26)7-16;1-11(14-6-15(24)8-28-7-14)29-21-31-17(18-19(32-21)30-12(2)36-18)20(35)33-9-13(10-33)5-16(34)22(3-4-22)23(25,26)27/h10-12,15,17-18H,3-9,13-14H2,1-2H3,(H,30,32,33);9-11,14,16-17H,3-8,12-13H2,1-2H3,(H,28,30,31);5,8-9,12,14,16H,4,6-7,10-11H2,1-3H3,(H,28,30,31);6-8,11,13H,3-5,9-10H2,1-2H3,(H,29,31,32)/t15-,17?,27?;14-;12-,16?,24?;11-/m0000/s1.

What are the key properties of 1-(1-bicyclo[2.2.2]octanyl)-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-cyclohexyl-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-(3-fluoro-3-methylcyclobutyl)-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-[1-(trifluoromethyl)cyclopropyl]ethanone?

1-(1-bicyclo[2.2.2]octanyl)-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-cyclohexyl-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-(3-fluoro-3-methylcyclobutyl)-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-[1-(trifluoromethyl)cyclopropyl]ethanone has a molecular weight of 2042.36 g/mol, XLogP of 18.56, 28 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-bicyclo[2.2.2]octanyl)-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-cyclohexyl-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-(3-fluoro-3-methylcyclobutyl)-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-[1-(trifluoromethyl)cyclopropyl]ethanone is sourced from PubChem (CID 161072853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).