5-bromo-4-[2-(1,3-dioxan-2-yl)ethyl]-6-ethyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine;2-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-1,3-thiazole-4-carboxylic acid;3-(5-bromo-6-ethyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(furan-2-ylmethyl)propan-1-amine;3-(5-bromo-6-ethyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(2-morpholin-4-ylethyl)propan-1-amine;1-(5-bromo-6-ethyl-2-pyrido[2,3-b]pyrazin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol;1,1,1-trifluoropropan-2-one

C85H102Br5F3N24O9S5 — CID 159635516

About 5-bromo-4-[2-(1,3-dioxan-2-yl)ethyl]-6-ethyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine;2-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-1,3-thiazole-4-carboxylic acid;3-(5-bromo-6-ethyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(furan-2-ylmethyl)propan-1-amine;3-(5-bromo-6-ethyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(2-morpholin-4-ylethyl)propan-1-amine;1-(5-bromo-6-ethyl-2-pyrido[2,3-b]pyrazin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol;1,1,1-trifluoropropan-2-one

5-bromo-4-[2-(1,3-dioxan-2-yl)ethyl]-6-ethyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine;2-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-1,3-thiazole-4-carboxylic acid;3-(5-bromo-6-ethyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(furan-2-ylmethyl)propan-1-amine;3-(5-bromo-6-ethyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(2-morpholin-4-ylethyl)propan-1-amine;1-(5-bromo-6-ethyl-2-pyrido[2,3-b]pyrazin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol;1,1,1-trifluoropropan-2-one (PubChem CID 159635516) has the molecular formula C85H102Br5F3N24O9S5 and a molecular weight of 2220.76 g/mol. Its IUPAC name is 5-bromo-4-[2-(1,3-dioxan-2-yl)ethyl]-6-ethyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine;2-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-1,3-thiazole-4-carboxylic acid;3-(5-bromo-6-ethyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(furan-2-ylmethyl)propan-1-amine;3-(5-bromo-6-ethyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(2-morpholin-4-ylethyl)propan-1-amine;1-(5-bromo-6-ethyl-2-pyrido[2,3-b]pyrazin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol;1,1,1-trifluoropropan-2-one.

Molecular Properties

• Compound Name: 5-bromo-4-[2-(1,3-dioxan-2-yl)ethyl]-6-ethyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine;2-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-1,3-thiazole-4-carboxylic acid;3-(5-bromo-6-ethyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(furan-2-ylmethyl)propan-1-amine;3-(5-bromo-6-ethyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(2-morpholin-4-ylethyl)propan-1-amine;1-(5-bromo-6-ethyl-2-pyrido[2,3-b]pyrazin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol;1,1,1-trifluoropropan-2-one
• PubChem CID: 159635516
• Molecular Formula: C85H102Br5F3N24O9S5
• Molecular Weight: 2220.76 g/mol
• Exact Mass: 2214.27
• IUPAC Name: 5-bromo-4-[2-(1,3-dioxan-2-yl)ethyl]-6-ethyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine;2-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-1,3-thiazole-4-carboxylic acid;3-(5-bromo-6-ethyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(furan-2-ylmethyl)propan-1-amine;3-(5-bromo-6-ethyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(2-morpholin-4-ylethyl)propan-1-amine;1-(5-bromo-6-ethyl-2-pyrido[2,3-b]pyrazin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol;1,1,1-trifluoropropan-2-one
• SMILES: CC(=O)C(F)(F)F.CCOc1nc(Nc2nc(C(=O)O)cs2)nc2[nH]c(CC)c(Br)c12.CCc1[nH]c2nc(SC)nc(CCC3OCCCO3)c2c1Br.CCc1[nH]c2nc(SC)nc(CCCNCCN3CCOCC3)c2c1Br.CCc1[nH]c2nc(SC)nc(CCCNCc3ccco3)c2c1Br.CCc1[nH]c2nc(Sc3cnc4cccnc4n3)nc(N3CC(O)C3)c2c1Br
• InChI: InChI=1S/C18H16BrN7OS.C18H28BrN5OS.C17H21BrN4OS.C15H20BrN3O2S.C14H14BrN5O3S.C3H3F3O/c1-2-10-14(19)13-16(22-10)24-18(25-17(13)26-7-9(27)8-26)28-12-6-21-11-4-3-5-20-15(11)23-12;1-3-13-16(19)15-14(22-18(26-2)23-17(15)21-13)5-4-6-20-7-8-24-9-11-25-12-10-24;1-3-12-15(18)14-13(21-17(24-2)22-16(14)20-12)7-4-8-19-10-11-6-5-9-23-11;1-3-9-13(16)12-10(5-6-11-20-7-4-8-21-11)18-15(22-2)19-14(12)17-9;1-3-6-9(15)8-10(16-6)18-13(19-11(8)23-4-2)20-14-17-7(5-24-14)12(21)22;1-2(7)3(4,5)6/h3-6,9,27H,2,7-8H2,1H3,(H,22,24,25);20H,3-12H2,1-2H3,(H,21,22,23);5-6,9,19H,3-4,7-8,10H2,1-2H3,(H,20,21,22);11H,3-8H2,1-2H3,(H,17,18,19);5H,3-4H2,1-2H3,(H,21,22)(H2,16,17,18,19,20);1H3
• InChIKey: MPRPPTOVGFYRTJ-UHFFFAOYSA-N
• XLogP: 18.55
• TPSA: 426.64 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 32
• Rotatable Bonds: 32
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2220.76
LogP ≤ 5	18.55
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[2-(1,3-dioxan-2-yl)ethyl]-6-ethyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine;2-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-1,3-thiazole-4-carboxylic acid;3-(5-bromo-6-ethyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(furan-2-ylmethyl)propan-1-amine;3-(5-bromo-6-ethyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(2-morpholin-4-ylethyl)propan-1-amine;1-(5-bromo-6-ethyl-2-pyrido[2,3-b]pyrazin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol;1,1,1-trifluoropropan-2-one?

The IUPAC name of 5-bromo-4-[2-(1,3-dioxan-2-yl)ethyl]-6-ethyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine;2-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-1,3-thiazole-4-carboxylic acid;3-(5-bromo-6-ethyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(furan-2-ylmethyl)propan-1-amine;3-(5-bromo-6-ethyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(2-morpholin-4-ylethyl)propan-1-amine;1-(5-bromo-6-ethyl-2-pyrido[2,3-b]pyrazin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol;1,1,1-trifluoropropan-2-one (CID 159635516) is 5-bromo-4-[2-(1,3-dioxan-2-yl)ethyl]-6-ethyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine;2-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-1,3-thiazole-4-carboxylic acid;3-(5-bromo-6-ethyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(furan-2-ylmethyl)propan-1-amine;3-(5-bromo-6-ethyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(2-morpholin-4-ylethyl)propan-1-amine;1-(5-bromo-6-ethyl-2-pyrido[2,3-b]pyrazin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol;1,1,1-trifluoropropan-2-one.

What is the SMILES notation for 5-bromo-4-[2-(1,3-dioxan-2-yl)ethyl]-6-ethyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine;2-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-1,3-thiazole-4-carboxylic acid;3-(5-bromo-6-ethyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(furan-2-ylmethyl)propan-1-amine;3-(5-bromo-6-ethyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(2-morpholin-4-ylethyl)propan-1-amine;1-(5-bromo-6-ethyl-2-pyrido[2,3-b]pyrazin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol;1,1,1-trifluoropropan-2-one?

The canonical SMILES for 5-bromo-4-[2-(1,3-dioxan-2-yl)ethyl]-6-ethyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine;2-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-1,3-thiazole-4-carboxylic acid;3-(5-bromo-6-ethyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(furan-2-ylmethyl)propan-1-amine;3-(5-bromo-6-ethyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(2-morpholin-4-ylethyl)propan-1-amine;1-(5-bromo-6-ethyl-2-pyrido[2,3-b]pyrazin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol;1,1,1-trifluoropropan-2-one is CC(=O)C(F)(F)F.CCOc1nc(Nc2nc(C(=O)O)cs2)nc2[nH]c(CC)c(Br)c12.CCc1[nH]c2nc(SC)nc(CCC3OCCCO3)c2c1Br.CCc1[nH]c2nc(SC)nc(CCCNCCN3CCOCC3)c2c1Br.CCc1[nH]c2nc(SC)nc(CCCNCc3ccco3)c2c1Br.CCc1[nH]c2nc(Sc3cnc4cccnc4n3)nc(N3CC(O)C3)c2c1Br.

What is the InChIKey of 5-bromo-4-[2-(1,3-dioxan-2-yl)ethyl]-6-ethyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine;2-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-1,3-thiazole-4-carboxylic acid;3-(5-bromo-6-ethyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(furan-2-ylmethyl)propan-1-amine;3-(5-bromo-6-ethyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(2-morpholin-4-ylethyl)propan-1-amine;1-(5-bromo-6-ethyl-2-pyrido[2,3-b]pyrazin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol;1,1,1-trifluoropropan-2-one?

The InChIKey is MPRPPTOVGFYRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN7OS.C18H28BrN5OS.C17H21BrN4OS.C15H20BrN3O2S.C14H14BrN5O3S.C3H3F3O/c1-2-10-14(19)13-16(22-10)24-18(25-17(13)26-7-9(27)8-26)28-12-6-21-11-4-3-5-20-15(11)23-12;1-3-13-16(19)15-14(22-18(26-2)23-17(15)21-13)5-4-6-20-7-8-24-9-11-25-12-10-24;1-3-12-15(18)14-13(21-17(24-2)22-16(14)20-12)7-4-8-19-10-11-6-5-9-23-11;1-3-9-13(16)12-10(5-6-11-20-7-4-8-21-11)18-15(22-2)19-14(12)17-9;1-3-6-9(15)8-10(16-6)18-13(19-11(8)23-4-2)20-14-17-7(5-24-14)12(21)22;1-2(7)3(4,5)6/h3-6,9,27H,2,7-8H2,1H3,(H,22,24,25);20H,3-12H2,1-2H3,(H,21,22,23);5-6,9,19H,3-4,7-8,10H2,1-2H3,(H,20,21,22);11H,3-8H2,1-2H3,(H,17,18,19);5H,3-4H2,1-2H3,(H,21,22)(H2,16,17,18,19,20);1H3.

What are the key properties of 5-bromo-4-[2-(1,3-dioxan-2-yl)ethyl]-6-ethyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine;2-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-1,3-thiazole-4-carboxylic acid;3-(5-bromo-6-ethyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(furan-2-ylmethyl)propan-1-amine;3-(5-bromo-6-ethyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(2-morpholin-4-ylethyl)propan-1-amine;1-(5-bromo-6-ethyl-2-pyrido[2,3-b]pyrazin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol;1,1,1-trifluoropropan-2-one?

5-bromo-4-[2-(1,3-dioxan-2-yl)ethyl]-6-ethyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine;2-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-1,3-thiazole-4-carboxylic acid;3-(5-bromo-6-ethyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(furan-2-ylmethyl)propan-1-amine;3-(5-bromo-6-ethyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(2-morpholin-4-ylethyl)propan-1-amine;1-(5-bromo-6-ethyl-2-pyrido[2,3-b]pyrazin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol;1,1,1-trifluoropropan-2-one has a molecular weight of 2220.76 g/mol, XLogP of 18.55, 32 rotatable bonds, 10 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-4-[2-(1,3-dioxan-2-yl)ethyl]-6-ethyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine;2-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-1,3-thiazole-4-carboxylic acid;3-(5-bromo-6-ethyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(furan-2-ylmethyl)propan-1-amine;3-(5-bromo-6-ethyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(2-morpholin-4-ylethyl)propan-1-amine;1-(5-bromo-6-ethyl-2-pyrido[2,3-b]pyrazin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol;1,1,1-trifluoropropan-2-one is sourced from PubChem (CID 159635516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).