(3-aminopyrrolidin-1-yl)-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone;N-[1-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-N-methylacetamide;1-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-morpholin-4-ylbutan-1-one;2-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(oxolan-3-yl)ethanone

C85H95F4N23O8S4 — CID 157461107

About (3-aminopyrrolidin-1-yl)-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone;N-[1-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-N-methylacetamide;1-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-morpholin-4-ylbutan-1-one;2-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(oxolan-3-yl)ethanone

(3-aminopyrrolidin-1-yl)-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone;N-[1-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-N-methylacetamide;1-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-morpholin-4-ylbutan-1-one;2-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(oxolan-3-yl)ethanone (PubChem CID 157461107) has the molecular formula C85H95F4N23O8S4 and a molecular weight of 1771.11 g/mol. Its IUPAC name is (3-aminopyrrolidin-1-yl)-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone;N-[1-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-N-methylacetamide;1-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-morpholin-4-ylbutan-1-one;2-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(oxolan-3-yl)ethanone.

Molecular Properties

• Compound Name: (3-aminopyrrolidin-1-yl)-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone;N-[1-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-N-methylacetamide;1-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-morpholin-4-ylbutan-1-one;2-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(oxolan-3-yl)ethanone
• PubChem CID: 157461107
• Molecular Formula: C85H95F4N23O8S4
• Molecular Weight: 1771.11 g/mol
• Exact Mass: 1769.66
• IUPAC Name: (3-aminopyrrolidin-1-yl)-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone;N-[1-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-N-methylacetamide;1-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-morpholin-4-ylbutan-1-one;2-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(oxolan-3-yl)ethanone
• SMILES: CC(=O)N(C)C1CN(C(=O)c2nc(NC(C)c3cccc(F)c3)nc3nc(C)sc23)C1.Cc1nc2nc(NC(C)c3cccc(F)c3)nc(C(=O)CCCN3CCOCC3)c2s1.Cc1nc2nc(NC(C)c3cccc(F)c3)nc(C(=O)N3CCC(N)C3)c2s1.Cc1nc2nc(NC(C)c3cncc(F)c3)nc(C(=O)N3CC(CC(=O)C4CCOC4)C3)c2s1
• InChI: InChI=1S/C23H25FN6O3S.C22H26FN5O2S.C21H23FN6O2S.C19H21FN6OS/c1-12(16-6-17(24)8-25-7-16)26-23-28-19(20-21(29-23)27-13(2)34-20)22(32)30-9-14(10-30)5-18(31)15-3-4-33-11-15;1-14(16-5-3-6-17(23)13-16)24-22-26-19(20-21(27-22)25-15(2)31-20)18(29)7-4-8-28-9-11-30-12-10-28;1-11(14-6-5-7-15(22)8-14)23-21-25-17(18-19(26-21)24-12(2)31-18)20(30)28-9-16(10-28)27(4)13(3)29;1-10(12-4-3-5-13(20)8-12)22-19-24-15(16-17(25-19)23-11(2)28-16)18(27)26-7-6-14(21)9-26/h6-8,12,14-15H,3-5,9-11H2,1-2H3,(H,26,28,29);3,5-6,13-14H,4,7-12H2,1-2H3,(H,24,26,27);5-8,11,16H,9-10H2,1-4H3,(H,23,25,26);3-5,8,10,14H,6-7,9,21H2,1-2H3,(H,22,24,25)
• InChIKey: BTXUYKZTRZMPOP-UHFFFAOYSA-N
• XLogP: 13.06
• TPSA: 378.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 31
• Rotatable Bonds: 24
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1771.11
LogP ≤ 5	13.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of (3-aminopyrrolidin-1-yl)-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone;N-[1-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-N-methylacetamide;1-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-morpholin-4-ylbutan-1-one;2-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(oxolan-3-yl)ethanone?

The IUPAC name of (3-aminopyrrolidin-1-yl)-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone;N-[1-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-N-methylacetamide;1-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-morpholin-4-ylbutan-1-one;2-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(oxolan-3-yl)ethanone (CID 157461107) is (3-aminopyrrolidin-1-yl)-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone;N-[1-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-N-methylacetamide;1-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-morpholin-4-ylbutan-1-one;2-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(oxolan-3-yl)ethanone.

What is the SMILES notation for (3-aminopyrrolidin-1-yl)-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone;N-[1-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-N-methylacetamide;1-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-morpholin-4-ylbutan-1-one;2-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(oxolan-3-yl)ethanone?

The canonical SMILES for (3-aminopyrrolidin-1-yl)-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone;N-[1-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-N-methylacetamide;1-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-morpholin-4-ylbutan-1-one;2-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(oxolan-3-yl)ethanone is CC(=O)N(C)C1CN(C(=O)c2nc(NC(C)c3cccc(F)c3)nc3nc(C)sc23)C1.Cc1nc2nc(NC(C)c3cccc(F)c3)nc(C(=O)CCCN3CCOCC3)c2s1.Cc1nc2nc(NC(C)c3cccc(F)c3)nc(C(=O)N3CCC(N)C3)c2s1.Cc1nc2nc(NC(C)c3cncc(F)c3)nc(C(=O)N3CC(CC(=O)C4CCOC4)C3)c2s1.

What is the InChIKey of (3-aminopyrrolidin-1-yl)-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone;N-[1-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-N-methylacetamide;1-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-morpholin-4-ylbutan-1-one;2-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(oxolan-3-yl)ethanone?

The InChIKey is BTXUYKZTRZMPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O3S.C22H26FN5O2S.C21H23FN6O2S.C19H21FN6OS/c1-12(16-6-17(24)8-25-7-16)26-23-28-19(20-21(29-23)27-13(2)34-20)22(32)30-9-14(10-30)5-18(31)15-3-4-33-11-15;1-14(16-5-3-6-17(23)13-16)24-22-26-19(20-21(27-22)25-15(2)31-20)18(29)7-4-8-28-9-11-30-12-10-28;1-11(14-6-5-7-15(22)8-14)23-21-25-17(18-19(26-21)24-12(2)31-18)20(30)28-9-16(10-28)27(4)13(3)29;1-10(12-4-3-5-13(20)8-12)22-19-24-15(16-17(25-19)23-11(2)28-16)18(27)26-7-6-14(21)9-26/h6-8,12,14-15H,3-5,9-11H2,1-2H3,(H,26,28,29);3,5-6,13-14H,4,7-12H2,1-2H3,(H,24,26,27);5-8,11,16H,9-10H2,1-4H3,(H,23,25,26);3-5,8,10,14H,6-7,9,21H2,1-2H3,(H,22,24,25).

What are the key properties of (3-aminopyrrolidin-1-yl)-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone;N-[1-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-N-methylacetamide;1-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-morpholin-4-ylbutan-1-one;2-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(oxolan-3-yl)ethanone?

(3-aminopyrrolidin-1-yl)-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone;N-[1-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-N-methylacetamide;1-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-morpholin-4-ylbutan-1-one;2-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(oxolan-3-yl)ethanone has a molecular weight of 1771.11 g/mol, XLogP of 13.06, 24 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (3-aminopyrrolidin-1-yl)-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone;N-[1-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-N-methylacetamide;1-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-morpholin-4-ylbutan-1-one;2-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(oxolan-3-yl)ethanone is sourced from PubChem (CID 157461107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).