tert-butyl 2-[3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]acetate;tert-butyl 2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]acetate;2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-piperidin-3-ylpyrimidin-4-amine;2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]acetic acid

C92H98Cl4F4N24O10S2 — CID 159867813

About tert-butyl 2-[3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]acetate;tert-butyl 2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]acetate;2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-piperidin-3-ylpyrimidin-4-amine;2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]acetic acid

tert-butyl 2-[3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]acetate;tert-butyl 2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]acetate;2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-piperidin-3-ylpyrimidin-4-amine;2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]acetic acid (PubChem CID 159867813) has the molecular formula C92H98Cl4F4N24O10S2 and a molecular weight of 1981.89 g/mol. Its IUPAC name is tert-butyl 2-[3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]acetate;tert-butyl 2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]acetate;2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-piperidin-3-ylpyrimidin-4-amine;2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: tert-butyl 2-[3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]acetate;tert-butyl 2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]acetate;2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-piperidin-3-ylpyrimidin-4-amine;2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]acetic acid
• PubChem CID: 159867813
• Molecular Formula: C92H98Cl4F4N24O10S2
• Molecular Weight: 1981.89 g/mol
• Exact Mass: 1978.60
• IUPAC Name: tert-butyl 2-[3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]acetate;tert-butyl 2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]acetate;2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-piperidin-3-ylpyrimidin-4-amine;2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]acetic acid
• SMILES: CC(C)(C)OC(=O)CN1CCCC(Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC4CCCN(CC(=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.O=C(O)CN1CCCC(Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1
• InChI: InChI=1S/C29H32ClFN6O4S.C23H22ClFN6O2S.C22H26ClFN6O2.C18H18ClFN6O2/c1-18-7-9-21(10-8-18)42(39,40)37-16-23(22-12-19(30)13-33-28(22)37)26-32-14-24(31)27(35-26)34-20-6-5-11-36(15-20)17-25(38)41-29(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;1-22(2,3)32-18(31)12-30-6-4-5-14(11-30)28-21-17(24)10-27-20(29-21)16-9-26-19-15(16)7-13(23)8-25-19;19-10-4-12-13(6-22-16(12)21-5-10)17-23-7-14(20)18(25-17)24-11-2-1-3-26(8-11)9-15(27)28/h7-10,12-14,16,20H,5-6,11,15,17H2,1-4H3,(H,32,34,35);4-7,9-10,12-13,16,26H,2-3,8,11H2,1H3,(H,27,29,30);7-10,14H,4-6,11-12H2,1-3H3,(H,25,26)(H,27,28,29);4-7,11H,1-3,8-9H2,(H,21,22)(H,27,28)(H,23,24,25)
• InChIKey: NRYKDCHIPHAKHC-UHFFFAOYSA-N
• XLogP: 15.85
• TPSA: 424.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 31
• Rotatable Bonds: 22
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1981.89
LogP ≤ 5	15.85
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]acetate;tert-butyl 2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]acetate;2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-piperidin-3-ylpyrimidin-4-amine;2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]acetic acid?

The IUPAC name of tert-butyl 2-[3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]acetate;tert-butyl 2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]acetate;2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-piperidin-3-ylpyrimidin-4-amine;2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]acetic acid (CID 159867813) is tert-butyl 2-[3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]acetate;tert-butyl 2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]acetate;2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-piperidin-3-ylpyrimidin-4-amine;2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]acetic acid.

What is the SMILES notation for tert-butyl 2-[3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]acetate;tert-butyl 2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]acetate;2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-piperidin-3-ylpyrimidin-4-amine;2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]acetic acid?

The canonical SMILES for tert-butyl 2-[3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]acetate;tert-butyl 2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]acetate;2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-piperidin-3-ylpyrimidin-4-amine;2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]acetic acid is CC(C)(C)OC(=O)CN1CCCC(Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC4CCCN(CC(=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.O=C(O)CN1CCCC(Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1.

What is the InChIKey of tert-butyl 2-[3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]acetate;tert-butyl 2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]acetate;2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-piperidin-3-ylpyrimidin-4-amine;2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]acetic acid?

The InChIKey is NRYKDCHIPHAKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClFN6O4S.C23H22ClFN6O2S.C22H26ClFN6O2.C18H18ClFN6O2/c1-18-7-9-21(10-8-18)42(39,40)37-16-23(22-12-19(30)13-33-28(22)37)26-32-14-24(31)27(35-26)34-20-6-5-11-36(15-20)17-25(38)41-29(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;1-22(2,3)32-18(31)12-30-6-4-5-14(11-30)28-21-17(24)10-27-20(29-21)16-9-26-19-15(16)7-13(23)8-25-19;19-10-4-12-13(6-22-16(12)21-5-10)17-23-7-14(20)18(25-17)24-11-2-1-3-26(8-11)9-15(27)28/h7-10,12-14,16,20H,5-6,11,15,17H2,1-4H3,(H,32,34,35);4-7,9-10,12-13,16,26H,2-3,8,11H2,1H3,(H,27,29,30);7-10,14H,4-6,11-12H2,1-3H3,(H,25,26)(H,27,28,29);4-7,11H,1-3,8-9H2,(H,21,22)(H,27,28)(H,23,24,25).

What are the key properties of tert-butyl 2-[3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]acetate;tert-butyl 2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]acetate;2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-piperidin-3-ylpyrimidin-4-amine;2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]acetic acid?

tert-butyl 2-[3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]acetate;tert-butyl 2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]acetate;2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-piperidin-3-ylpyrimidin-4-amine;2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]acetic acid has a molecular weight of 1981.89 g/mol, XLogP of 15.85, 22 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]acetate;tert-butyl 2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]acetate;2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-piperidin-3-ylpyrimidin-4-amine;2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]acetic acid is sourced from PubChem (CID 159867813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).