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-(3-methoxyphenyl)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

C98H102F8N24O9S4 — CID 158361214

About 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-(3-methoxyphenyl)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-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-(3-methoxyphenyl)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 158361214) has the molecular formula C98H102F8N24O9S4 and a molecular weight of 2040.30 g/mol. Its IUPAC name is 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-(3-methoxyphenyl)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-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-(3-methoxyphenyl)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: 158361214
• Molecular Formula: C98H102F8N24O9S4
• Molecular Weight: 2040.30 g/mol
• Exact Mass: 2038.70
• IUPAC Name: 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-(3-methoxyphenyl)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: COc1cccc(C(=O)CC2CN(C(=O)c3nc(N[C@@H](C)c4cncc(F)c4)nc4nc(C)sc34)C2)c1.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)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/C26H25FN6O3S.C25H29FN6O2S.C24H26F2N6O2S.C23H22F4N6O2S/c1-14(18-8-19(27)11-28-10-18)29-26-31-22(23-24(32-26)30-15(2)37-23)25(35)33-12-16(13-33)7-21(34)17-5-4-6-20(9-17)36-3;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/h4-6,8-11,14,16H,7,12-13H2,1-3H3,(H,29,31,32);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)/t2*14-;12-,16?,24?;11-/m0000/s1
• InChIKey: GTMKYJBUOUCMIF-SOUUKYNVSA-N
• XLogP: 17.92
• TPSA: 413.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 33
• Rotatable Bonds: 29
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2040.30
LogP ≤ 5	17.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	33

Frequently Asked Questions

What is the IUPAC name of 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-(3-methoxyphenyl)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-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-(3-methoxyphenyl)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 158361214) is 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-(3-methoxyphenyl)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-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-(3-methoxyphenyl)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-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-(3-methoxyphenyl)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 COc1cccc(C(=O)CC2CN(C(=O)c3nc(N[C@@H](C)c4cncc(F)c4)nc4nc(C)sc34)C2)c1.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)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-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-(3-methoxyphenyl)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 GTMKYJBUOUCMIF-SOUUKYNVSA-N. The full InChI is InChI=1S/C26H25FN6O3S.C25H29FN6O2S.C24H26F2N6O2S.C23H22F4N6O2S/c1-14(18-8-19(27)11-28-10-18)29-26-31-22(23-24(32-26)30-15(2)37-23)25(35)33-12-16(13-33)7-21(34)17-5-4-6-20(9-17)36-3;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/h4-6,8-11,14,16H,7,12-13H2,1-3H3,(H,29,31,32);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)/t2*14-;12-,16?,24?;11-/m0000/s1.

What are the key properties of 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-(3-methoxyphenyl)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-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-(3-methoxyphenyl)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 2040.30 g/mol, XLogP of 17.92, 29 rotatable bonds, 4 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 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-(3-methoxyphenyl)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 158361214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).