2-[(1S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]-N-methylacetamide;ethyl 2-[(1S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate;ethyl 2-[(1S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetate;ethyl 2-[(1S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetate

C83H93Cl4F4N19O13S — CID 160508483

About 2-[(1S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]-N-methylacetamide;ethyl 2-[(1S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate;ethyl 2-[(1S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetate;ethyl 2-[(1S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetate

2-[(1S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]-N-methylacetamide;ethyl 2-[(1S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate;ethyl 2-[(1S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetate;ethyl 2-[(1S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetate (PubChem CID 160508483) has the molecular formula C83H93Cl4F4N19O13S and a molecular weight of 1814.65 g/mol. Its IUPAC name is 2-[(1S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]-N-methylacetamide;ethyl 2-[(1S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate;ethyl 2-[(1S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetate;ethyl 2-[(1S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetate.

Molecular Properties

• Compound Name: 2-[(1S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]-N-methylacetamide;ethyl 2-[(1S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate;ethyl 2-[(1S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetate;ethyl 2-[(1S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetate
• PubChem CID: 160508483
• Molecular Formula: C83H93Cl4F4N19O13S
• Molecular Weight: 1814.65 g/mol
• Exact Mass: 1811.56
• IUPAC Name: 2-[(1S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]-N-methylacetamide;ethyl 2-[(1S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate;ethyl 2-[(1S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetate;ethyl 2-[(1S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetate
• SMILES: CCOC(=O)C[C@]1(O)CCCC(Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1.CCOC(=O)C[C@]1(O)CCCC(Nc2nc(-c3cn(S(=O)(=O)c4ccc(C)cc4)c4ncc(Cl)cc34)ncc2F)C1.CCOC(=O)C[C@]1(O)CCCC(Nc2nc(Cl)ncc2F)C1.CNC(=O)C[C@]1(O)CCCC(Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1
• InChI: InChI=1S/C28H29ClFN5O5S.C21H23ClFN5O3.C20H22ClFN6O2.C14H19ClFN3O3/c1-3-40-24(36)13-28(37)10-4-5-19(12-28)33-26-23(30)15-31-25(34-26)22-16-35(27-21(22)11-18(29)14-32-27)41(38,39)20-8-6-17(2)7-9-20;1-2-31-17(29)8-21(30)5-3-4-13(7-21)27-20-16(23)11-26-19(28-20)15-10-25-18-14(15)6-12(22)9-24-18;1-23-16(29)7-20(30)4-2-3-12(6-20)27-19-15(22)10-26-18(28-19)14-9-25-17-13(14)5-11(21)8-24-17;1-2-22-11(20)7-14(21)5-3-4-9(6-14)18-12-10(16)8-17-13(15)19-12/h6-9,11,14-16,19,37H,3-5,10,12-13H2,1-2H3,(H,31,33,34);6,9-11,13,30H,2-5,7-8H2,1H3,(H,24,25)(H,26,27,28);5,8-10,12,30H,2-4,6-7H2,1H3,(H,23,29)(H,24,25)(H,26,27,28);8-9,21H,2-7H2,1H3,(H,17,18,19)/t19?,28-;13?,21-;12?,20-;9?,14-/m0000/s1
• InChIKey: QSSPSKJCQAYGMX-ASNLHSRVSA-N
• XLogP: 14.06
• TPSA: 449.48 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 29
• Rotatable Bonds: 24
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1814.65
LogP ≤ 5	14.06
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]-N-methylacetamide;ethyl 2-[(1S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate;ethyl 2-[(1S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetate;ethyl 2-[(1S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetate?

The IUPAC name of 2-[(1S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]-N-methylacetamide;ethyl 2-[(1S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate;ethyl 2-[(1S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetate;ethyl 2-[(1S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetate (CID 160508483) is 2-[(1S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]-N-methylacetamide;ethyl 2-[(1S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate;ethyl 2-[(1S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetate;ethyl 2-[(1S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetate.

What is the SMILES notation for 2-[(1S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]-N-methylacetamide;ethyl 2-[(1S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate;ethyl 2-[(1S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetate;ethyl 2-[(1S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetate?

The canonical SMILES for 2-[(1S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]-N-methylacetamide;ethyl 2-[(1S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate;ethyl 2-[(1S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetate;ethyl 2-[(1S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetate is CCOC(=O)C[C@]1(O)CCCC(Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1.CCOC(=O)C[C@]1(O)CCCC(Nc2nc(-c3cn(S(=O)(=O)c4ccc(C)cc4)c4ncc(Cl)cc34)ncc2F)C1.CCOC(=O)C[C@]1(O)CCCC(Nc2nc(Cl)ncc2F)C1.CNC(=O)C[C@]1(O)CCCC(Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1.

What is the InChIKey of 2-[(1S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]-N-methylacetamide;ethyl 2-[(1S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate;ethyl 2-[(1S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetate;ethyl 2-[(1S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetate?

The InChIKey is QSSPSKJCQAYGMX-ASNLHSRVSA-N. The full InChI is InChI=1S/C28H29ClFN5O5S.C21H23ClFN5O3.C20H22ClFN6O2.C14H19ClFN3O3/c1-3-40-24(36)13-28(37)10-4-5-19(12-28)33-26-23(30)15-31-25(34-26)22-16-35(27-21(22)11-18(29)14-32-27)41(38,39)20-8-6-17(2)7-9-20;1-2-31-17(29)8-21(30)5-3-4-13(7-21)27-20-16(23)11-26-19(28-20)15-10-25-18-14(15)6-12(22)9-24-18;1-23-16(29)7-20(30)4-2-3-12(6-20)27-19-15(22)10-26-18(28-19)14-9-25-17-13(14)5-11(21)8-24-17;1-2-22-11(20)7-14(21)5-3-4-9(6-14)18-12-10(16)8-17-13(15)19-12/h6-9,11,14-16,19,37H,3-5,10,12-13H2,1-2H3,(H,31,33,34);6,9-11,13,30H,2-5,7-8H2,1H3,(H,24,25)(H,26,27,28);5,8-10,12,30H,2-4,6-7H2,1H3,(H,23,29)(H,24,25)(H,26,27,28);8-9,21H,2-7H2,1H3,(H,17,18,19)/t19?,28-;13?,21-;12?,20-;9?,14-/m0000/s1.

What are the key properties of 2-[(1S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]-N-methylacetamide;ethyl 2-[(1S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate;ethyl 2-[(1S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetate;ethyl 2-[(1S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetate?

2-[(1S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]-N-methylacetamide;ethyl 2-[(1S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate;ethyl 2-[(1S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetate;ethyl 2-[(1S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetate has a molecular weight of 1814.65 g/mol, XLogP of 14.06, 24 rotatable bonds, 11 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]-N-methylacetamide;ethyl 2-[(1S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate;ethyl 2-[(1S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetate;ethyl 2-[(1S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetate is sourced from PubChem (CID 160508483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).