3-(2-aminoethoxy)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]propanoic acid;5-chloro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;6-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1,4-oxazepan-5-one;6-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1,4-oxazepan-5-one;deuteriomethane;ethane

C77H74Cl4F4N22O12S3 — CID 159303653

About 3-(2-aminoethoxy)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]propanoic acid;5-chloro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;6-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1,4-oxazepan-5-one;6-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1,4-oxazepan-5-one;deuteriomethane;ethane

3-(2-aminoethoxy)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]propanoic acid;5-chloro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;6-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1,4-oxazepan-5-one;6-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1,4-oxazepan-5-one;deuteriomethane;ethane (PubChem CID 159303653) has the molecular formula C77H74Cl4F4N22O12S3 and a molecular weight of 1814.59 g/mol. Its IUPAC name is 3-(2-aminoethoxy)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]propanoic acid;5-chloro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;6-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1,4-oxazepan-5-one;6-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1,4-oxazepan-5-one;deuteriomethane;ethane.

Molecular Properties

• Compound Name: 3-(2-aminoethoxy)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]propanoic acid;5-chloro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;6-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1,4-oxazepan-5-one;6-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1,4-oxazepan-5-one;deuteriomethane;ethane
• PubChem CID: 159303653
• Molecular Formula: C77H74Cl4F4N22O12S3
• Molecular Weight: 1814.59 g/mol
• Exact Mass: 1811.38
• IUPAC Name: 3-(2-aminoethoxy)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]propanoic acid;5-chloro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;6-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1,4-oxazepan-5-one;6-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1,4-oxazepan-5-one;deuteriomethane;ethane
• SMILES: CC.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC4COCCNC4=O)n3)c3cc(Cl)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(S(C)=O)n3)c3cc(Cl)cnc32)cc1.NCCOCC(Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F)C(=O)O.O=C1NCCOCC1Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F.[2H]C
• InChI: InChI=1S/C23H20ClFN6O4S.C19H14ClFN4O3S2.C16H16ClFN6O3.C16H14ClFN6O2.C2H6.CH4/c1-13-2-4-15(5-3-13)36(33,34)31-11-17(16-8-14(24)9-28-22(16)31)20-27-10-18(25)21(30-20)29-19-12-35-7-6-26-23(19)32;1-11-3-5-13(6-4-11)30(27,28)25-10-15(14-7-12(20)8-23-18(14)25)17-22-9-16(21)19(24-17)29(2)26;17-8-3-9-10(5-21-13(9)20-4-8)14-22-6-11(18)15(24-14)23-12(16(25)26)7-27-2-1-19;17-8-3-9-10(5-21-13(9)20-4-8)14-22-6-11(18)15(24-14)23-12-7-26-2-1-19-16(12)25;1-2;/h2-5,8-11,19H,6-7,12H2,1H3,(H,26,32)(H,27,29,30);3-10H,1-2H3;3-6,12H,1-2,7,19H2,(H,20,21)(H,25,26)(H,22,23,24);3-6,12H,1-2,7H2,(H,19,25)(H,20,21)(H,22,23,24);1-2H3;1H4/i;;;;;1D
• InChIKey: LBQHVGMZEMFMSU-WTMQMJMGSA-N
• XLogP: 11.38
• TPSA: 466.77 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 29
• Rotatable Bonds: 20
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1814.59
LogP ≤ 5	11.38
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethoxy)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]propanoic acid;5-chloro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;6-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1,4-oxazepan-5-one;6-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1,4-oxazepan-5-one;deuteriomethane;ethane?

The IUPAC name of 3-(2-aminoethoxy)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]propanoic acid;5-chloro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;6-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1,4-oxazepan-5-one;6-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1,4-oxazepan-5-one;deuteriomethane;ethane (CID 159303653) is 3-(2-aminoethoxy)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]propanoic acid;5-chloro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;6-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1,4-oxazepan-5-one;6-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1,4-oxazepan-5-one;deuteriomethane;ethane.

What is the SMILES notation for 3-(2-aminoethoxy)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]propanoic acid;5-chloro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;6-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1,4-oxazepan-5-one;6-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1,4-oxazepan-5-one;deuteriomethane;ethane?

The canonical SMILES for 3-(2-aminoethoxy)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]propanoic acid;5-chloro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;6-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1,4-oxazepan-5-one;6-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1,4-oxazepan-5-one;deuteriomethane;ethane is CC.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC4COCCNC4=O)n3)c3cc(Cl)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(S(C)=O)n3)c3cc(Cl)cnc32)cc1.NCCOCC(Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F)C(=O)O.O=C1NCCOCC1Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F.[2H]C.

What is the InChIKey of 3-(2-aminoethoxy)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]propanoic acid;5-chloro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;6-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1,4-oxazepan-5-one;6-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1,4-oxazepan-5-one;deuteriomethane;ethane?

The InChIKey is LBQHVGMZEMFMSU-WTMQMJMGSA-N. The full InChI is InChI=1S/C23H20ClFN6O4S.C19H14ClFN4O3S2.C16H16ClFN6O3.C16H14ClFN6O2.C2H6.CH4/c1-13-2-4-15(5-3-13)36(33,34)31-11-17(16-8-14(24)9-28-22(16)31)20-27-10-18(25)21(30-20)29-19-12-35-7-6-26-23(19)32;1-11-3-5-13(6-4-11)30(27,28)25-10-15(14-7-12(20)8-23-18(14)25)17-22-9-16(21)19(24-17)29(2)26;17-8-3-9-10(5-21-13(9)20-4-8)14-22-6-11(18)15(24-14)23-12(16(25)26)7-27-2-1-19;17-8-3-9-10(5-21-13(9)20-4-8)14-22-6-11(18)15(24-14)23-12-7-26-2-1-19-16(12)25;1-2;/h2-5,8-11,19H,6-7,12H2,1H3,(H,26,32)(H,27,29,30);3-10H,1-2H3;3-6,12H,1-2,7,19H2,(H,20,21)(H,25,26)(H,22,23,24);3-6,12H,1-2,7H2,(H,19,25)(H,20,21)(H,22,23,24);1-2H3;1H4/i;;;;;1D.

What are the key properties of 3-(2-aminoethoxy)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]propanoic acid;5-chloro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;6-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1,4-oxazepan-5-one;6-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1,4-oxazepan-5-one;deuteriomethane;ethane?

3-(2-aminoethoxy)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]propanoic acid;5-chloro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;6-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1,4-oxazepan-5-one;6-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1,4-oxazepan-5-one;deuteriomethane;ethane has a molecular weight of 1814.59 g/mol, XLogP of 11.38, 20 rotatable bonds, 9 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-aminoethoxy)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]propanoic acid;5-chloro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;6-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1,4-oxazepan-5-one;6-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1,4-oxazepan-5-one;deuteriomethane;ethane is sourced from PubChem (CID 159303653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).