4-[5-bromo-2-(propylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;ethyl 4-[7-(4-hydroxycyclohexyl)-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexane-1-carboxylate;ethyl 4-[7-(4-hydroxycyclohexyl)-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-ene-1-carboxylate;ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate

C78H116BBrN12O11 — CID 167535331

About 4-[5-bromo-2-(propylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;ethyl 4-[7-(4-hydroxycyclohexyl)-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexane-1-carboxylate;ethyl 4-[7-(4-hydroxycyclohexyl)-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-ene-1-carboxylate;ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate

4-[5-bromo-2-(propylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;ethyl 4-[7-(4-hydroxycyclohexyl)-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexane-1-carboxylate;ethyl 4-[7-(4-hydroxycyclohexyl)-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-ene-1-carboxylate;ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate (PubChem CID 167535331) has the molecular formula C78H116BBrN12O11 and a molecular weight of 1488.57 g/mol. Its IUPAC name is 4-[5-bromo-2-(propylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;ethyl 4-[7-(4-hydroxycyclohexyl)-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexane-1-carboxylate;ethyl 4-[7-(4-hydroxycyclohexyl)-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-ene-1-carboxylate;ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate.

Molecular Properties

• Compound Name: 4-[5-bromo-2-(propylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;ethyl 4-[7-(4-hydroxycyclohexyl)-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexane-1-carboxylate;ethyl 4-[7-(4-hydroxycyclohexyl)-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-ene-1-carboxylate;ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate
• PubChem CID: 167535331
• Molecular Formula: C78H116BBrN12O11
• Molecular Weight: 1488.57 g/mol
• Exact Mass: 1486.82
• IUPAC Name: 4-[5-bromo-2-(propylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;ethyl 4-[7-(4-hydroxycyclohexyl)-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexane-1-carboxylate;ethyl 4-[7-(4-hydroxycyclohexyl)-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-ene-1-carboxylate;ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate
• SMILES: CCCNc1ncc2c(Br)cn(C3CCC(O)CC3)c2n1.CCCNc1ncc2c(C3=CCC(C(=O)OCC)CC3)cn(C3CCC(O)CC3)c2n1.CCCNc1ncc2c(C3CCC(C(=O)OCC)CC3)cn(C3CCC(O)CC3)c2n1.CCOC(=O)C1CC=C(B2OC(C)(C)C(C)(C)O2)CC1
• InChI: InChI=1S/C24H36N4O3.C24H34N4O3.C15H25BO4.C15H21BrN4O/c2*1-3-13-25-24-26-14-20-21(16-5-7-17(8-6-16)23(30)31-4-2)15-28(22(20)27-24)18-9-11-19(29)12-10-18;1-6-18-13(17)11-7-9-12(10-8-11)16-19-14(2,3)15(4,5)20-16;1-2-7-17-15-18-8-12-13(16)9-20(14(12)19-15)10-3-5-11(21)6-4-10/h14-19,29H,3-13H2,1-2H3,(H,25,26,27);5,14-15,17-19,29H,3-4,6-13H2,1-2H3,(H,25,26,27);9,11H,6-8,10H2,1-5H3;8-11,21H,2-7H2,1H3,(H,17,18,19)
• InChIKey: AMIJQIICVPKXGS-UHFFFAOYSA-N
• XLogP: 15.44
• TPSA: 286.27 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 21
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1488.57
LogP ≤ 5	15.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-2-(propylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;ethyl 4-[7-(4-hydroxycyclohexyl)-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexane-1-carboxylate;ethyl 4-[7-(4-hydroxycyclohexyl)-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-ene-1-carboxylate;ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate?

The IUPAC name of 4-[5-bromo-2-(propylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;ethyl 4-[7-(4-hydroxycyclohexyl)-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexane-1-carboxylate;ethyl 4-[7-(4-hydroxycyclohexyl)-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-ene-1-carboxylate;ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate (CID 167535331) is 4-[5-bromo-2-(propylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;ethyl 4-[7-(4-hydroxycyclohexyl)-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexane-1-carboxylate;ethyl 4-[7-(4-hydroxycyclohexyl)-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-ene-1-carboxylate;ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate.

What is the SMILES notation for 4-[5-bromo-2-(propylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;ethyl 4-[7-(4-hydroxycyclohexyl)-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexane-1-carboxylate;ethyl 4-[7-(4-hydroxycyclohexyl)-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-ene-1-carboxylate;ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate?

The canonical SMILES for 4-[5-bromo-2-(propylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;ethyl 4-[7-(4-hydroxycyclohexyl)-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexane-1-carboxylate;ethyl 4-[7-(4-hydroxycyclohexyl)-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-ene-1-carboxylate;ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate is CCCNc1ncc2c(Br)cn(C3CCC(O)CC3)c2n1.CCCNc1ncc2c(C3=CCC(C(=O)OCC)CC3)cn(C3CCC(O)CC3)c2n1.CCCNc1ncc2c(C3CCC(C(=O)OCC)CC3)cn(C3CCC(O)CC3)c2n1.CCOC(=O)C1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.

What is the InChIKey of 4-[5-bromo-2-(propylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;ethyl 4-[7-(4-hydroxycyclohexyl)-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexane-1-carboxylate;ethyl 4-[7-(4-hydroxycyclohexyl)-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-ene-1-carboxylate;ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate?

The InChIKey is AMIJQIICVPKXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O3.C24H34N4O3.C15H25BO4.C15H21BrN4O/c2*1-3-13-25-24-26-14-20-21(16-5-7-17(8-6-16)23(30)31-4-2)15-28(22(20)27-24)18-9-11-19(29)12-10-18;1-6-18-13(17)11-7-9-12(10-8-11)16-19-14(2,3)15(4,5)20-16;1-2-7-17-15-18-8-12-13(16)9-20(14(12)19-15)10-3-5-11(21)6-4-10/h14-19,29H,3-13H2,1-2H3,(H,25,26,27);5,14-15,17-19,29H,3-4,6-13H2,1-2H3,(H,25,26,27);9,11H,6-8,10H2,1-5H3;8-11,21H,2-7H2,1H3,(H,17,18,19).

What are the key properties of 4-[5-bromo-2-(propylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;ethyl 4-[7-(4-hydroxycyclohexyl)-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexane-1-carboxylate;ethyl 4-[7-(4-hydroxycyclohexyl)-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-ene-1-carboxylate;ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate?

4-[5-bromo-2-(propylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;ethyl 4-[7-(4-hydroxycyclohexyl)-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexane-1-carboxylate;ethyl 4-[7-(4-hydroxycyclohexyl)-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-ene-1-carboxylate;ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate has a molecular weight of 1488.57 g/mol, XLogP of 15.44, 21 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-bromo-2-(propylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;ethyl 4-[7-(4-hydroxycyclohexyl)-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexane-1-carboxylate;ethyl 4-[7-(4-hydroxycyclohexyl)-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-ene-1-carboxylate;ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 167535331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).