1-(1-bicyclo[2.2.2]octanyl)-2-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-(1-bicyclo[1.1.1]pentanyl)-2-[1-[2-methyl-5-(1-pyridin-3-ylethylamino)-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-cyclohexyl-2-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;3,3-dimethyl-1-[1-[2-methyl-5-(1-pyridin-3-ylethylamino)-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]butan-2-one;1-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-3-phenylpropan-2-one

C125H139F3N30O10S5 — CID 157232770

About 1-(1-bicyclo[2.2.2]octanyl)-2-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-(1-bicyclo[1.1.1]pentanyl)-2-[1-[2-methyl-5-(1-pyridin-3-ylethylamino)-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-cyclohexyl-2-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;3,3-dimethyl-1-[1-[2-methyl-5-(1-pyridin-3-ylethylamino)-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]butan-2-one;1-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-3-phenylpropan-2-one

1-(1-bicyclo[2.2.2]octanyl)-2-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-(1-bicyclo[1.1.1]pentanyl)-2-[1-[2-methyl-5-(1-pyridin-3-ylethylamino)-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-cyclohexyl-2-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;3,3-dimethyl-1-[1-[2-methyl-5-(1-pyridin-3-ylethylamino)-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]butan-2-one;1-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-3-phenylpropan-2-one (PubChem CID 157232770) has the molecular formula C125H139F3N30O10S5 and a molecular weight of 2439.02 g/mol. Its IUPAC name is 1-(1-bicyclo[2.2.2]octanyl)-2-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-(1-bicyclo[1.1.1]pentanyl)-2-[1-[2-methyl-5-(1-pyridin-3-ylethylamino)-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-cyclohexyl-2-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;3,3-dimethyl-1-[1-[2-methyl-5-(1-pyridin-3-ylethylamino)-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]butan-2-one;1-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-3-phenylpropan-2-one.

Molecular Properties

• Compound Name: 1-(1-bicyclo[2.2.2]octanyl)-2-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-(1-bicyclo[1.1.1]pentanyl)-2-[1-[2-methyl-5-(1-pyridin-3-ylethylamino)-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-cyclohexyl-2-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;3,3-dimethyl-1-[1-[2-methyl-5-(1-pyridin-3-ylethylamino)-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]butan-2-one;1-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-3-phenylpropan-2-one
• PubChem CID: 157232770
• Molecular Formula: C125H139F3N30O10S5
• Molecular Weight: 2439.02 g/mol
• Exact Mass: 2436.98
• IUPAC Name: 1-(1-bicyclo[2.2.2]octanyl)-2-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-(1-bicyclo[1.1.1]pentanyl)-2-[1-[2-methyl-5-(1-pyridin-3-ylethylamino)-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-cyclohexyl-2-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;3,3-dimethyl-1-[1-[2-methyl-5-(1-pyridin-3-ylethylamino)-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]butan-2-one;1-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-3-phenylpropan-2-one
• SMILES: Cc1nc2nc(NC(C)c3cccnc3)nc(C(=O)N3CC(CC(=O)C(C)(C)C)C3)c2s1.Cc1nc2nc(NC(C)c3cccnc3)nc(C(=O)N3CC(CC(=O)C45CC(C4)C5)C3)c2s1.Cc1nc2nc(NC(C)c3cncc(F)c3)nc(C(=O)N3CC(CC(=O)C45CCC(CC4)CC5)C3)c2s1.Cc1nc2nc(NC(C)c3cncc(F)c3)nc(C(=O)N3CC(CC(=O)C4CCCCC4)C3)c2s1.Cc1nc2nc(NC(C)c3cncc(F)c3)nc(C(=O)N3CC(CC(=O)Cc4ccccc4)C3)c2s1
• InChI: InChI=1S/C27H31FN6O2S.C26H25FN6O2S.C25H29FN6O2S.C24H26N6O2S.C23H28N6O2S/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;1-15(19-10-20(27)12-28-11-19)29-26-31-22(23-24(32-26)30-16(2)36-23)25(35)33-13-18(14-33)9-21(34)8-17-6-4-3-5-7-17;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;1-13(17-4-3-5-25-10-17)26-23-28-19(20-21(29-23)27-14(2)33-20)22(32)30-11-15(12-30)6-18(31)24-7-16(8-24)9-24;1-13(16-7-6-8-24-10-16)25-22-27-18(19-20(28-22)26-14(2)32-19)21(31)29-11-15(12-29)9-17(30)23(3,4)5/h10-12,15,17-18H,3-9,13-14H2,1-2H3,(H,30,32,33);3-7,10-12,15,18H,8-9,13-14H2,1-2H3,(H,29,31,32);9-11,14,16-17H,3-8,12-13H2,1-2H3,(H,28,30,31);3-5,10,13,15-16H,6-9,11-12H2,1-2H3,(H,26,28,29);6-8,10,13,15H,9,11-12H2,1-5H3,(H,25,27,28)
• InChIKey: AUHDMGBTTIYQQX-UHFFFAOYSA-N
• XLogP: 22.03
• TPSA: 504.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 40
• Rotatable Bonds: 35
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2439.02
LogP ≤ 5	22.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	40

Frequently Asked Questions

What is the IUPAC name of 1-(1-bicyclo[2.2.2]octanyl)-2-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-(1-bicyclo[1.1.1]pentanyl)-2-[1-[2-methyl-5-(1-pyridin-3-ylethylamino)-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-cyclohexyl-2-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;3,3-dimethyl-1-[1-[2-methyl-5-(1-pyridin-3-ylethylamino)-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]butan-2-one;1-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-3-phenylpropan-2-one?

The IUPAC name of 1-(1-bicyclo[2.2.2]octanyl)-2-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-(1-bicyclo[1.1.1]pentanyl)-2-[1-[2-methyl-5-(1-pyridin-3-ylethylamino)-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-cyclohexyl-2-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;3,3-dimethyl-1-[1-[2-methyl-5-(1-pyridin-3-ylethylamino)-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]butan-2-one;1-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-3-phenylpropan-2-one (CID 157232770) is 1-(1-bicyclo[2.2.2]octanyl)-2-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-(1-bicyclo[1.1.1]pentanyl)-2-[1-[2-methyl-5-(1-pyridin-3-ylethylamino)-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-cyclohexyl-2-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;3,3-dimethyl-1-[1-[2-methyl-5-(1-pyridin-3-ylethylamino)-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]butan-2-one;1-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-3-phenylpropan-2-one.

What is the SMILES notation for 1-(1-bicyclo[2.2.2]octanyl)-2-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-(1-bicyclo[1.1.1]pentanyl)-2-[1-[2-methyl-5-(1-pyridin-3-ylethylamino)-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-cyclohexyl-2-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;3,3-dimethyl-1-[1-[2-methyl-5-(1-pyridin-3-ylethylamino)-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]butan-2-one;1-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-3-phenylpropan-2-one?

The canonical SMILES for 1-(1-bicyclo[2.2.2]octanyl)-2-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-(1-bicyclo[1.1.1]pentanyl)-2-[1-[2-methyl-5-(1-pyridin-3-ylethylamino)-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-cyclohexyl-2-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;3,3-dimethyl-1-[1-[2-methyl-5-(1-pyridin-3-ylethylamino)-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]butan-2-one;1-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-3-phenylpropan-2-one is Cc1nc2nc(NC(C)c3cccnc3)nc(C(=O)N3CC(CC(=O)C(C)(C)C)C3)c2s1.Cc1nc2nc(NC(C)c3cccnc3)nc(C(=O)N3CC(CC(=O)C45CC(C4)C5)C3)c2s1.Cc1nc2nc(NC(C)c3cncc(F)c3)nc(C(=O)N3CC(CC(=O)C45CCC(CC4)CC5)C3)c2s1.Cc1nc2nc(NC(C)c3cncc(F)c3)nc(C(=O)N3CC(CC(=O)C4CCCCC4)C3)c2s1.Cc1nc2nc(NC(C)c3cncc(F)c3)nc(C(=O)N3CC(CC(=O)Cc4ccccc4)C3)c2s1.

What is the InChIKey of 1-(1-bicyclo[2.2.2]octanyl)-2-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-(1-bicyclo[1.1.1]pentanyl)-2-[1-[2-methyl-5-(1-pyridin-3-ylethylamino)-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-cyclohexyl-2-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;3,3-dimethyl-1-[1-[2-methyl-5-(1-pyridin-3-ylethylamino)-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]butan-2-one;1-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-3-phenylpropan-2-one?

The InChIKey is AUHDMGBTTIYQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6O2S.C26H25FN6O2S.C25H29FN6O2S.C24H26N6O2S.C23H28N6O2S/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;1-15(19-10-20(27)12-28-11-19)29-26-31-22(23-24(32-26)30-16(2)36-23)25(35)33-13-18(14-33)9-21(34)8-17-6-4-3-5-7-17;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;1-13(17-4-3-5-25-10-17)26-23-28-19(20-21(29-23)27-14(2)33-20)22(32)30-11-15(12-30)6-18(31)24-7-16(8-24)9-24;1-13(16-7-6-8-24-10-16)25-22-27-18(19-20(28-22)26-14(2)32-19)21(31)29-11-15(12-29)9-17(30)23(3,4)5/h10-12,15,17-18H,3-9,13-14H2,1-2H3,(H,30,32,33);3-7,10-12,15,18H,8-9,13-14H2,1-2H3,(H,29,31,32);9-11,14,16-17H,3-8,12-13H2,1-2H3,(H,28,30,31);3-5,10,13,15-16H,6-9,11-12H2,1-2H3,(H,26,28,29);6-8,10,13,15H,9,11-12H2,1-5H3,(H,25,27,28).

What are the key properties of 1-(1-bicyclo[2.2.2]octanyl)-2-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-(1-bicyclo[1.1.1]pentanyl)-2-[1-[2-methyl-5-(1-pyridin-3-ylethylamino)-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-cyclohexyl-2-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;3,3-dimethyl-1-[1-[2-methyl-5-(1-pyridin-3-ylethylamino)-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]butan-2-one;1-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-3-phenylpropan-2-one?

1-(1-bicyclo[2.2.2]octanyl)-2-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-(1-bicyclo[1.1.1]pentanyl)-2-[1-[2-methyl-5-(1-pyridin-3-ylethylamino)-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-cyclohexyl-2-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;3,3-dimethyl-1-[1-[2-methyl-5-(1-pyridin-3-ylethylamino)-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]butan-2-one;1-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-3-phenylpropan-2-one has a molecular weight of 2439.02 g/mol, XLogP of 22.03, 35 rotatable bonds, 5 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-bicyclo[2.2.2]octanyl)-2-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-(1-bicyclo[1.1.1]pentanyl)-2-[1-[2-methyl-5-(1-pyridin-3-ylethylamino)-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-cyclohexyl-2-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;3,3-dimethyl-1-[1-[2-methyl-5-(1-pyridin-3-ylethylamino)-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]butan-2-one;1-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-3-phenylpropan-2-one is sourced from PubChem (CID 157232770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).