1-(1-adamantyl)-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-cyclobutyl-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-(1-methylcyclopropyl)-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-(3-methylphenyl)-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-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-phenylethanone

C126H136N30O10S5 — CID 157374952

About 1-(1-adamantyl)-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-cyclobutyl-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-(1-methylcyclopropyl)-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-(3-methylphenyl)-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-[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-adamantyl)-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-cyclobutyl-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-(1-methylcyclopropyl)-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-(3-methylphenyl)-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-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-phenylethanone (PubChem CID 157374952) has the molecular formula C126H136N30O10S5 and a molecular weight of 2391.01 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-cyclobutyl-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-(1-methylcyclopropyl)-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-(3-methylphenyl)-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-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-phenylethanone.

Molecular Properties

• Compound Name: 1-(1-adamantyl)-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-cyclobutyl-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-(1-methylcyclopropyl)-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-(3-methylphenyl)-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-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-phenylethanone
• PubChem CID: 157374952
• Molecular Formula: C126H136N30O10S5
• Molecular Weight: 2391.01 g/mol
• Exact Mass: 2388.97
• IUPAC Name: 1-(1-adamantyl)-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-cyclobutyl-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-(1-methylcyclopropyl)-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-(3-methylphenyl)-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-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-phenylethanone
• SMILES: Cc1cccc(C(=O)CC2CN(C(=O)c3nc(N[C@@H](C)c4cccnc4)nc4nc(C)sc34)C2)c1.Cc1nc2nc(N[C@@H](C)c3cccnc3)nc(C(=O)N3CC(CC(=O)C4(C)CC4)C3)c2s1.Cc1nc2nc(N[C@@H](C)c3cccnc3)nc(C(=O)N3CC(CC(=O)C45CC6CC(CC(C6)C4)C5)C3)c2s1.Cc1nc2nc(N[C@@H](C)c3cccnc3)nc(C(=O)N3CC(CC(=O)C4CCC4)C3)c2s1.Cc1nc2nc(N[C@@H](C)c3cccnc3)nc(C(=O)N3CC(CC(=O)c4ccccc4)C3)c2s1
• InChI: InChI=1S/C29H34N6O2S.C26H26N6O2S.C25H24N6O2S.2C23H26N6O2S/c1-16(22-4-3-5-30-13-22)31-28-33-24(25-26(34-28)32-17(2)38-25)27(37)35-14-21(15-35)9-23(36)29-10-18-6-19(11-29)8-20(7-18)12-29;1-15-6-4-7-19(10-15)21(33)11-18-13-32(14-18)25(34)22-23-24(29-17(3)35-23)31-26(30-22)28-16(2)20-8-5-9-27-12-20;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(16-5-4-8-24-10-16)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)6-7-23;1-13(17-7-4-8-24-10-17)25-23-27-19(20-21(28-23)26-14(2)32-20)22(31)29-11-15(12-29)9-18(30)16-5-3-6-16/h3-5,13,16,18-21H,6-12,14-15H2,1-2H3,(H,31,33,34);4-10,12,16,18H,11,13-14H2,1-3H3,(H,28,30,31);3-10,12,15,17H,11,13-14H2,1-2H3,(H,27,29,30);4-5,8,10,13,15H,6-7,9,11-12H2,1-3H3,(H,25,27,28);4,7-8,10,13,15-16H,3,5-6,9,11-12H2,1-2H3,(H,25,27,28)/t16-,18?,19?,20?,29?;16-;15-;2*13-/m00000/s1
• InChIKey: BKFHGGKYXJMHNO-HWAZMOQHSA-N
• XLogP: 21.72
• TPSA: 504.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 40
• Rotatable Bonds: 35
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2391.01
LogP ≤ 5	21.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	40

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-cyclobutyl-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-(1-methylcyclopropyl)-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-(3-methylphenyl)-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-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-phenylethanone?

The IUPAC name of 1-(1-adamantyl)-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-cyclobutyl-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-(1-methylcyclopropyl)-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-(3-methylphenyl)-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-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-phenylethanone (CID 157374952) is 1-(1-adamantyl)-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-cyclobutyl-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-(1-methylcyclopropyl)-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-(3-methylphenyl)-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-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-phenylethanone.

What is the SMILES notation for 1-(1-adamantyl)-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-cyclobutyl-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-(1-methylcyclopropyl)-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-(3-methylphenyl)-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-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-phenylethanone?

The canonical SMILES for 1-(1-adamantyl)-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-cyclobutyl-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-(1-methylcyclopropyl)-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-(3-methylphenyl)-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-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-phenylethanone is Cc1cccc(C(=O)CC2CN(C(=O)c3nc(N[C@@H](C)c4cccnc4)nc4nc(C)sc34)C2)c1.Cc1nc2nc(N[C@@H](C)c3cccnc3)nc(C(=O)N3CC(CC(=O)C4(C)CC4)C3)c2s1.Cc1nc2nc(N[C@@H](C)c3cccnc3)nc(C(=O)N3CC(CC(=O)C45CC6CC(CC(C6)C4)C5)C3)c2s1.Cc1nc2nc(N[C@@H](C)c3cccnc3)nc(C(=O)N3CC(CC(=O)C4CCC4)C3)c2s1.Cc1nc2nc(N[C@@H](C)c3cccnc3)nc(C(=O)N3CC(CC(=O)c4ccccc4)C3)c2s1.

What is the InChIKey of 1-(1-adamantyl)-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-cyclobutyl-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-(1-methylcyclopropyl)-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-(3-methylphenyl)-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-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-phenylethanone?

The InChIKey is BKFHGGKYXJMHNO-HWAZMOQHSA-N. The full InChI is InChI=1S/C29H34N6O2S.C26H26N6O2S.C25H24N6O2S.2C23H26N6O2S/c1-16(22-4-3-5-30-13-22)31-28-33-24(25-26(34-28)32-17(2)38-25)27(37)35-14-21(15-35)9-23(36)29-10-18-6-19(11-29)8-20(7-18)12-29;1-15-6-4-7-19(10-15)21(33)11-18-13-32(14-18)25(34)22-23-24(29-17(3)35-23)31-26(30-22)28-16(2)20-8-5-9-27-12-20;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(16-5-4-8-24-10-16)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)6-7-23;1-13(17-7-4-8-24-10-17)25-23-27-19(20-21(28-23)26-14(2)32-20)22(31)29-11-15(12-29)9-18(30)16-5-3-6-16/h3-5,13,16,18-21H,6-12,14-15H2,1-2H3,(H,31,33,34);4-10,12,16,18H,11,13-14H2,1-3H3,(H,28,30,31);3-10,12,15,17H,11,13-14H2,1-2H3,(H,27,29,30);4-5,8,10,13,15H,6-7,9,11-12H2,1-3H3,(H,25,27,28);4,7-8,10,13,15-16H,3,5-6,9,11-12H2,1-2H3,(H,25,27,28)/t16-,18?,19?,20?,29?;16-;15-;2*13-/m00000/s1.

What are the key properties of 1-(1-adamantyl)-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-cyclobutyl-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-(1-methylcyclopropyl)-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-(3-methylphenyl)-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-[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-adamantyl)-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-cyclobutyl-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-(1-methylcyclopropyl)-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-(3-methylphenyl)-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-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-phenylethanone has a molecular weight of 2391.01 g/mol, XLogP of 21.72, 35 rotatable bonds, 5 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-adamantyl)-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-cyclobutyl-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-(1-methylcyclopropyl)-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-(3-methylphenyl)-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-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-phenylethanone is sourced from PubChem (CID 157374952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).