tert-butyl 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]piperidine-1-carboxylate;5-chloro-3-(5-fluoro-4-methylsulfonylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-piperidin-3-ylpyrimidin-4-amine

C70H66Cl3F3N16O10S4 — CID 158913472

About tert-butyl 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]piperidine-1-carboxylate;5-chloro-3-(5-fluoro-4-methylsulfonylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-piperidin-3-ylpyrimidin-4-amine

tert-butyl 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]piperidine-1-carboxylate;5-chloro-3-(5-fluoro-4-methylsulfonylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-piperidin-3-ylpyrimidin-4-amine (PubChem CID 158913472) has the molecular formula C70H66Cl3F3N16O10S4 and a molecular weight of 1583.02 g/mol. Its IUPAC name is tert-butyl 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]piperidine-1-carboxylate;5-chloro-3-(5-fluoro-4-methylsulfonylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-piperidin-3-ylpyrimidin-4-amine.

Molecular Properties

• Compound Name: tert-butyl 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]piperidine-1-carboxylate;5-chloro-3-(5-fluoro-4-methylsulfonylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-piperidin-3-ylpyrimidin-4-amine
• PubChem CID: 158913472
• Molecular Formula: C70H66Cl3F3N16O10S4
• Molecular Weight: 1583.02 g/mol
• Exact Mass: 1580.30
• IUPAC Name: tert-butyl 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]piperidine-1-carboxylate;5-chloro-3-(5-fluoro-4-methylsulfonylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-piperidin-3-ylpyrimidin-4-amine
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC4CCCN(C(=O)OC(C)(C)C)C4)n3)c3cc(Cl)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC4CCCNC4)n3)c3cc(Cl)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(S(C)(=O)=O)n3)c3cc(Cl)cnc32)cc1
• InChI: InChI=1S/C28H30ClFN6O4S.C23H22ClFN6O2S.C19H14ClFN4O4S2/c1-17-7-9-20(10-8-17)41(38,39)36-16-22(21-12-18(29)13-32-26(21)36)24-31-14-23(30)25(34-24)33-19-6-5-11-35(15-19)27(37)40-28(2,3)4;1-14-4-6-17(7-5-14)34(32,33)31-13-19(18-9-15(24)10-28-23(18)31)21-27-12-20(25)22(30-21)29-16-3-2-8-26-11-16;1-11-3-5-13(6-4-11)31(28,29)25-10-15(14-7-12(20)8-23-18(14)25)17-22-9-16(21)19(24-17)30(2,26)27/h7-10,12-14,16,19H,5-6,11,15H2,1-4H3,(H,31,33,34);4-7,9-10,12-13,16,26H,2-3,8,11H2,1H3,(H,27,29,30);3-10H,1-2H3
• InChIKey: JGYBVPQCJAESSD-UHFFFAOYSA-N
• XLogP: 12.87
• TPSA: 332.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 14
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1583.02
LogP ≤ 5	12.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]piperidine-1-carboxylate;5-chloro-3-(5-fluoro-4-methylsulfonylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-piperidin-3-ylpyrimidin-4-amine?

The IUPAC name of tert-butyl 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]piperidine-1-carboxylate;5-chloro-3-(5-fluoro-4-methylsulfonylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-piperidin-3-ylpyrimidin-4-amine (CID 158913472) is tert-butyl 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]piperidine-1-carboxylate;5-chloro-3-(5-fluoro-4-methylsulfonylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-piperidin-3-ylpyrimidin-4-amine.

What is the SMILES notation for tert-butyl 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]piperidine-1-carboxylate;5-chloro-3-(5-fluoro-4-methylsulfonylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-piperidin-3-ylpyrimidin-4-amine?

The canonical SMILES for tert-butyl 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]piperidine-1-carboxylate;5-chloro-3-(5-fluoro-4-methylsulfonylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-piperidin-3-ylpyrimidin-4-amine is Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC4CCCN(C(=O)OC(C)(C)C)C4)n3)c3cc(Cl)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC4CCCNC4)n3)c3cc(Cl)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(S(C)(=O)=O)n3)c3cc(Cl)cnc32)cc1.

What is the InChIKey of tert-butyl 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]piperidine-1-carboxylate;5-chloro-3-(5-fluoro-4-methylsulfonylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-piperidin-3-ylpyrimidin-4-amine?

The InChIKey is JGYBVPQCJAESSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClFN6O4S.C23H22ClFN6O2S.C19H14ClFN4O4S2/c1-17-7-9-20(10-8-17)41(38,39)36-16-22(21-12-18(29)13-32-26(21)36)24-31-14-23(30)25(34-24)33-19-6-5-11-35(15-19)27(37)40-28(2,3)4;1-14-4-6-17(7-5-14)34(32,33)31-13-19(18-9-15(24)10-28-23(18)31)21-27-12-20(25)22(30-21)29-16-3-2-8-26-11-16;1-11-3-5-13(6-4-11)31(28,29)25-10-15(14-7-12(20)8-23-18(14)25)17-22-9-16(21)19(24-17)30(2,26)27/h7-10,12-14,16,19H,5-6,11,15H2,1-4H3,(H,31,33,34);4-7,9-10,12-13,16,26H,2-3,8,11H2,1H3,(H,27,29,30);3-10H,1-2H3.

What are the key properties of tert-butyl 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]piperidine-1-carboxylate;5-chloro-3-(5-fluoro-4-methylsulfonylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-piperidin-3-ylpyrimidin-4-amine?

tert-butyl 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]piperidine-1-carboxylate;5-chloro-3-(5-fluoro-4-methylsulfonylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-piperidin-3-ylpyrimidin-4-amine has a molecular weight of 1583.02 g/mol, XLogP of 12.87, 14 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]piperidine-1-carboxylate;5-chloro-3-(5-fluoro-4-methylsulfonylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-piperidin-3-ylpyrimidin-4-amine is sourced from PubChem (CID 158913472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).