3,3-dimethyl-1-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]butan-2-one;1-(furan-3-yl)-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;[2-methyl-5-[[(1S)-1-phenylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-pyrrolidin-1-ylmethanone;2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-phenylethanone;1-[1-[2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-3-phenylpropan-2-one

C₁₁₆H₁₂₁N₂₉O₁₀S₅ — CID 159712421

About 3,3-dimethyl-1-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]butan-2-one;1-(furan-3-yl)-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;[2-methyl-5-[[(1S)-1-phenylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-pyrrolidin-1-ylmethanone;2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-phenylethanone;1-[1-[2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-3-phenylpropan-2-one

3,3-dimethyl-1-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]butan-2-one;1-(furan-3-yl)-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;[2-methyl-5-[[(1S)-1-phenylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-pyrrolidin-1-ylmethanone;2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-phenylethanone;1-[1-[2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-3-phenylpropan-2-one (PubChem CID 159712421) has the molecular formula C₁₁₆H₁₂₁N₂₉O₁₀S₅ and a molecular weight of 2241.77 g/mol. Its IUPAC name is 3,3-dimethyl-1-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]butan-2-one;1-(furan-3-yl)-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;[2-methyl-5-[[(1S)-1-phenylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-pyrrolidin-1-ylmethanone;2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-phenylethanone;1-[1-[2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-3-phenylpropan-2-one.

Molecular Properties

• Compound Name: 3,3-dimethyl-1-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]butan-2-one;1-(furan-3-yl)-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;[2-methyl-5-[[(1S)-1-phenylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-pyrrolidin-1-ylmethanone;2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-phenylethanone;1-[1-[2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-3-phenylpropan-2-one
• PubChem CID: 159712421
• Molecular Formula: C₁₁₆H₁₂₁N₂₉O₁₀S₅
• Molecular Weight: 2241.77 g/mol
• Exact Mass: 2239.85
• IUPAC Name: 3,3-dimethyl-1-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]butan-2-one;1-(furan-3-yl)-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;[2-methyl-5-[[(1S)-1-phenylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-pyrrolidin-1-ylmethanone;2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-phenylethanone;1-[1-[2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-3-phenylpropan-2-one
• SMILES: Cc1nc2nc(N[C@@H](C)c3ccccc3)nc(C(=O)N3CCCC3)c2s1.Cc1nc2nc(N[C@@H](C)c3ccccn3)nc(C(=O)N3CC(CC(=O)Cc4ccccc4)C3)c2s1.Cc1nc2nc(N[C@@H](C)c3cccnc3)nc(C(=O)N3CC(CC(=O)C(C)(C)C)C3)c2s1.Cc1nc2nc(N[C@@H](C)c3cccnc3)nc(C(=O)N3CC(CC(=O)c4ccccc4)C3)c2s1.Cc1nc2nc(N[C@@H](C)c3cccnc3)nc(C(=O)N3CC(CC(=O)c4ccoc4)C3)c2s1
• InChI: InChI=1S/C26H26N6O2S.C25H24N6O2S.C23H22N6O3S.C23H28N6O2S.C19H21N5OS/c1-16(21-10-6-7-11-27-21)28-26-30-22(23-24(31-26)29-17(2)35-23)25(34)32-14-19(15-32)13-20(33)12-18-8-4-3-5-9-18;1-15(19-9-6-10-26-12-19)27-25-29-21(22-23(30-25)28-16(2)34-22)24(33)31-13-17(14-31)11-20(32)18-7-4-3-5-8-18;1-13(16-4-3-6-24-9-16)25-23-27-19(20-21(28-23)26-14(2)33-20)22(31)29-10-15(11-29)8-18(30)17-5-7-32-12-17;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;1-12(14-8-4-3-5-9-14)20-19-22-15(18(25)24-10-6-7-11-24)16-17(23-19)21-13(2)26-16/h3-11,16,19H,12-15H2,1-2H3,(H,28,30,31);3-10,12,15,17H,11,13-14H2,1-2H3,(H,27,29,30);3-7,9,12-13,15H,8,10-11H2,1-2H3,(H,25,27,28);6-8,10,13,15H,9,11-12H2,1-5H3,(H,25,27,28);3-5,8-9,12H,6-7,10-11H2,1-2H3,(H,20,22,23)/t16-;15-;2*13-;12-/m00000/s1
• InChIKey: MYZWXMCLEVUOHV-LHUYFRQPSA-N
• XLogP: 20.29
• TPSA: 488.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 39
• Rotatable Bonds: 32
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2241.77
LogP ≤ 5	20.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	39

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]butan-2-one;1-(furan-3-yl)-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;[2-methyl-5-[[(1S)-1-phenylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-pyrrolidin-1-ylmethanone;2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-phenylethanone;1-[1-[2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-3-phenylpropan-2-one?

The IUPAC name of 3,3-dimethyl-1-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]butan-2-one;1-(furan-3-yl)-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;[2-methyl-5-[[(1S)-1-phenylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-pyrrolidin-1-ylmethanone;2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-phenylethanone;1-[1-[2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-3-phenylpropan-2-one (CID 159712421) is 3,3-dimethyl-1-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]butan-2-one;1-(furan-3-yl)-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;[2-methyl-5-[[(1S)-1-phenylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-pyrrolidin-1-ylmethanone;2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-phenylethanone;1-[1-[2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-3-phenylpropan-2-one.

What is the SMILES notation for 3,3-dimethyl-1-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]butan-2-one;1-(furan-3-yl)-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;[2-methyl-5-[[(1S)-1-phenylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-pyrrolidin-1-ylmethanone;2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-phenylethanone;1-[1-[2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-3-phenylpropan-2-one?

The canonical SMILES for 3,3-dimethyl-1-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]butan-2-one;1-(furan-3-yl)-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;[2-methyl-5-[[(1S)-1-phenylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-pyrrolidin-1-ylmethanone;2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-phenylethanone;1-[1-[2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-3-phenylpropan-2-one is Cc1nc2nc(N[C@@H](C)c3ccccc3)nc(C(=O)N3CCCC3)c2s1.Cc1nc2nc(N[C@@H](C)c3ccccn3)nc(C(=O)N3CC(CC(=O)Cc4ccccc4)C3)c2s1.Cc1nc2nc(N[C@@H](C)c3cccnc3)nc(C(=O)N3CC(CC(=O)C(C)(C)C)C3)c2s1.Cc1nc2nc(N[C@@H](C)c3cccnc3)nc(C(=O)N3CC(CC(=O)c4ccccc4)C3)c2s1.Cc1nc2nc(N[C@@H](C)c3cccnc3)nc(C(=O)N3CC(CC(=O)c4ccoc4)C3)c2s1.

What is the InChIKey of 3,3-dimethyl-1-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]butan-2-one;1-(furan-3-yl)-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;[2-methyl-5-[[(1S)-1-phenylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-pyrrolidin-1-ylmethanone;2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-phenylethanone;1-[1-[2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-3-phenylpropan-2-one?

The InChIKey is MYZWXMCLEVUOHV-LHUYFRQPSA-N. The full InChI is InChI=1S/C26H26N6O2S.C25H24N6O2S.C23H22N6O3S.C23H28N6O2S.C19H21N5OS/c1-16(21-10-6-7-11-27-21)28-26-30-22(23-24(31-26)29-17(2)35-23)25(34)32-14-19(15-32)13-20(33)12-18-8-4-3-5-9-18;1-15(19-9-6-10-26-12-19)27-25-29-21(22-23(30-25)28-16(2)34-22)24(33)31-13-17(14-31)11-20(32)18-7-4-3-5-8-18;1-13(16-4-3-6-24-9-16)25-23-27-19(20-21(28-23)26-14(2)33-20)22(31)29-10-15(11-29)8-18(30)17-5-7-32-12-17;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;1-12(14-8-4-3-5-9-14)20-19-22-15(18(25)24-10-6-7-11-24)16-17(23-19)21-13(2)26-16/h3-11,16,19H,12-15H2,1-2H3,(H,28,30,31);3-10,12,15,17H,11,13-14H2,1-2H3,(H,27,29,30);3-7,9,12-13,15H,8,10-11H2,1-2H3,(H,25,27,28);6-8,10,13,15H,9,11-12H2,1-5H3,(H,25,27,28);3-5,8-9,12H,6-7,10-11H2,1-2H3,(H,20,22,23)/t16-;15-;2*13-;12-/m00000/s1.

What are the key properties of 3,3-dimethyl-1-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]butan-2-one;1-(furan-3-yl)-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;[2-methyl-5-[[(1S)-1-phenylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-pyrrolidin-1-ylmethanone;2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-phenylethanone;1-[1-[2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-3-phenylpropan-2-one?

3,3-dimethyl-1-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]butan-2-one;1-(furan-3-yl)-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;[2-methyl-5-[[(1S)-1-phenylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-pyrrolidin-1-ylmethanone;2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-phenylethanone;1-[1-[2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-3-phenylpropan-2-one has a molecular weight of 2241.77 g/mol, XLogP of 20.29, 32 rotatable bonds, 5 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dimethyl-1-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]butan-2-one;1-(furan-3-yl)-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;[2-methyl-5-[[(1S)-1-phenylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-pyrrolidin-1-ylmethanone;2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-phenylethanone;1-[1-[2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-3-phenylpropan-2-one is sourced from PubChem (CID 159712421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159712421 — identifiers, structure, computed properties (public domain)

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