4-[5-bromo-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;tert-butyl 4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-en-1-yl]methyl]piperazine-1-carboxylate;bis(tert-butyl 4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexyl]methyl]piperazine-1-carboxylate);tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]methyl]piperazine-1-carboxylate;bis(4-[5-[4-(piperazin-1-ylmethyl)cyclohexyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol);dihydrochloride

C182H276BBrCl2F18N36O16 — CID 167658737

About 4-[5-bromo-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;tert-butyl 4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-en-1-yl]methyl]piperazine-1-carboxylate;bis(tert-butyl 4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexyl]methyl]piperazine-1-carboxylate);tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]methyl]piperazine-1-carboxylate;bis(4-[5-[4-(piperazin-1-ylmethyl)cyclohexyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol);dihydrochloride

4-[5-bromo-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;tert-butyl 4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-en-1-yl]methyl]piperazine-1-carboxylate;bis(tert-butyl 4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexyl]methyl]piperazine-1-carboxylate);tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]methyl]piperazine-1-carboxylate;bis(4-[5-[4-(piperazin-1-ylmethyl)cyclohexyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol);dihydrochloride (PubChem CID 167658737) has the molecular formula C182H276BBrCl2F18N36O16 and a molecular weight of 3728.03 g/mol. Its IUPAC name is 4-[5-bromo-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;tert-butyl 4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-en-1-yl]methyl]piperazine-1-carboxylate;bis(tert-butyl 4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexyl]methyl]piperazine-1-carboxylate);tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]methyl]piperazine-1-carboxylate;bis(4-[5-[4-(piperazin-1-ylmethyl)cyclohexyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol);dihydrochloride.

Molecular Properties

• Compound Name: 4-[5-bromo-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;tert-butyl 4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-en-1-yl]methyl]piperazine-1-carboxylate;bis(tert-butyl 4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexyl]methyl]piperazine-1-carboxylate);tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]methyl]piperazine-1-carboxylate;bis(4-[5-[4-(piperazin-1-ylmethyl)cyclohexyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol);dihydrochloride
• PubChem CID: 167658737
• Molecular Formula: C182H276BBrCl2F18N36O16
• Molecular Weight: 3728.03 g/mol
• Exact Mass: 3724.03
• IUPAC Name: 4-[5-bromo-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;tert-butyl 4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-en-1-yl]methyl]piperazine-1-carboxylate;bis(tert-butyl 4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexyl]methyl]piperazine-1-carboxylate);tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]methyl]piperazine-1-carboxylate;bis(4-[5-[4-(piperazin-1-ylmethyl)cyclohexyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol);dihydrochloride
• SMILES: CC(C)(C)OC(=O)N1CCN(CC2CC=C(B3OC(C)(C)C(C)(C)O3)CC2)CC1.CC(C)(C)OC(=O)N1CCN(CC2CC=C(c3cn(C4CCC(O)CC4)c4nc(NCCC(F)(F)F)ncc34)CC2)CC1.CC(C)(C)OC(=O)N1CCN(CC2CCC(c3cn(C4CCC(O)CC4)c4nc(NCCC(F)(F)F)ncc34)CC2)CC1.CC(C)(C)OC(=O)N1CCN(CC2CCC(c3cn(C4CCC(O)CC4)c4nc(NCCC(F)(F)F)ncc34)CC2)CC1.Cl.Cl.OC1CCC(n2cc(Br)c3cnc(NCCC(F)(F)F)nc32)CC1.OC1CCC(n2cc(C3CCC(CN4CCNCC4)CC3)c3cnc(NCCC(F)(F)F)nc32)CC1.OC1CCC(n2cc(C3CCC(CN4CCNCC4)CC3)c3cnc(NCCC(F)(F)F)nc32)CC1
• InChI: InChI=1S/2C31H47F3N6O3.C31H45F3N6O3.2C26H39F3N6O.C22H39BN2O4.C15H18BrF3N4O.2ClH/c3*1-30(2,3)43-29(42)39-16-14-38(15-17-39)19-21-4-6-22(7-5-21)26-20-40(23-8-10-24(41)11-9-23)27-25(26)18-36-28(37-27)35-13-12-31(32,33)34;2*27-26(28,29)9-10-31-25-32-15-22-23(17-35(24(22)33-25)20-5-7-21(36)8-6-20)19-3-1-18(2-4-19)16-34-13-11-30-12-14-34;1-20(2,3)27-19(26)25-14-12-24(13-15-25)16-17-8-10-18(11-9-17)23-28-21(4,5)22(6,7)29-23;16-12-8-23(9-1-3-10(24)4-2-9)13-11(12)7-21-14(22-13)20-6-5-15(17,18)19;;/h2*18,20-24,41H,4-17,19H2,1-3H3,(H,35,36,37);6,18,20-21,23-24,41H,4-5,7-17,19H2,1-3H3,(H,35,36,37);2*15,17-21,30,36H,1-14,16H2,(H,31,32,33);10,17H,8-9,11-16H2,1-7H3;7-10,24H,1-6H2,(H,20,21,22);2*1H
• InChIKey: SLSGLHWRXGKZFK-UHFFFAOYSA-N
• XLogP: 35.88
• TPSA: 557.94 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 48
• Rotatable Bonds: 42
• Heavy Atoms: 256
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3728.03
LogP ≤ 5	35.88
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	48

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-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;tert-butyl 4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-en-1-yl]methyl]piperazine-1-carboxylate;bis(tert-butyl 4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexyl]methyl]piperazine-1-carboxylate);tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]methyl]piperazine-1-carboxylate;bis(4-[5-[4-(piperazin-1-ylmethyl)cyclohexyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol);dihydrochloride?

The IUPAC name of 4-[5-bromo-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;tert-butyl 4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-en-1-yl]methyl]piperazine-1-carboxylate;bis(tert-butyl 4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexyl]methyl]piperazine-1-carboxylate);tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]methyl]piperazine-1-carboxylate;bis(4-[5-[4-(piperazin-1-ylmethyl)cyclohexyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol);dihydrochloride (CID 167658737) is 4-[5-bromo-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;tert-butyl 4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-en-1-yl]methyl]piperazine-1-carboxylate;bis(tert-butyl 4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexyl]methyl]piperazine-1-carboxylate);tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]methyl]piperazine-1-carboxylate;bis(4-[5-[4-(piperazin-1-ylmethyl)cyclohexyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol);dihydrochloride.

What is the SMILES notation for 4-[5-bromo-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;tert-butyl 4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-en-1-yl]methyl]piperazine-1-carboxylate;bis(tert-butyl 4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexyl]methyl]piperazine-1-carboxylate);tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]methyl]piperazine-1-carboxylate;bis(4-[5-[4-(piperazin-1-ylmethyl)cyclohexyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol);dihydrochloride?

The canonical SMILES for 4-[5-bromo-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;tert-butyl 4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-en-1-yl]methyl]piperazine-1-carboxylate;bis(tert-butyl 4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexyl]methyl]piperazine-1-carboxylate);tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]methyl]piperazine-1-carboxylate;bis(4-[5-[4-(piperazin-1-ylmethyl)cyclohexyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol);dihydrochloride is CC(C)(C)OC(=O)N1CCN(CC2CC=C(B3OC(C)(C)C(C)(C)O3)CC2)CC1.CC(C)(C)OC(=O)N1CCN(CC2CC=C(c3cn(C4CCC(O)CC4)c4nc(NCCC(F)(F)F)ncc34)CC2)CC1.CC(C)(C)OC(=O)N1CCN(CC2CCC(c3cn(C4CCC(O)CC4)c4nc(NCCC(F)(F)F)ncc34)CC2)CC1.CC(C)(C)OC(=O)N1CCN(CC2CCC(c3cn(C4CCC(O)CC4)c4nc(NCCC(F)(F)F)ncc34)CC2)CC1.Cl.Cl.OC1CCC(n2cc(Br)c3cnc(NCCC(F)(F)F)nc32)CC1.OC1CCC(n2cc(C3CCC(CN4CCNCC4)CC3)c3cnc(NCCC(F)(F)F)nc32)CC1.OC1CCC(n2cc(C3CCC(CN4CCNCC4)CC3)c3cnc(NCCC(F)(F)F)nc32)CC1.

What is the InChIKey of 4-[5-bromo-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;tert-butyl 4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-en-1-yl]methyl]piperazine-1-carboxylate;bis(tert-butyl 4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexyl]methyl]piperazine-1-carboxylate);tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]methyl]piperazine-1-carboxylate;bis(4-[5-[4-(piperazin-1-ylmethyl)cyclohexyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol);dihydrochloride?

The InChIKey is SLSGLHWRXGKZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C31H47F3N6O3.C31H45F3N6O3.2C26H39F3N6O.C22H39BN2O4.C15H18BrF3N4O.2ClH/c3*1-30(2,3)43-29(42)39-16-14-38(15-17-39)19-21-4-6-22(7-5-21)26-20-40(23-8-10-24(41)11-9-23)27-25(26)18-36-28(37-27)35-13-12-31(32,33)34;2*27-26(28,29)9-10-31-25-32-15-22-23(17-35(24(22)33-25)20-5-7-21(36)8-6-20)19-3-1-18(2-4-19)16-34-13-11-30-12-14-34;1-20(2,3)27-19(26)25-14-12-24(13-15-25)16-17-8-10-18(11-9-17)23-28-21(4,5)22(6,7)29-23;16-12-8-23(9-1-3-10(24)4-2-9)13-11(12)7-21-14(22-13)20-6-5-15(17,18)19;;/h2*18,20-24,41H,4-17,19H2,1-3H3,(H,35,36,37);6,18,20-21,23-24,41H,4-5,7-17,19H2,1-3H3,(H,35,36,37);2*15,17-21,30,36H,1-14,16H2,(H,31,32,33);10,17H,8-9,11-16H2,1-7H3;7-10,24H,1-6H2,(H,20,21,22);2*1H.

What are the key properties of 4-[5-bromo-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;tert-butyl 4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-en-1-yl]methyl]piperazine-1-carboxylate;bis(tert-butyl 4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexyl]methyl]piperazine-1-carboxylate);tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]methyl]piperazine-1-carboxylate;bis(4-[5-[4-(piperazin-1-ylmethyl)cyclohexyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol);dihydrochloride?

4-[5-bromo-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;tert-butyl 4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-en-1-yl]methyl]piperazine-1-carboxylate;bis(tert-butyl 4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexyl]methyl]piperazine-1-carboxylate);tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]methyl]piperazine-1-carboxylate;bis(4-[5-[4-(piperazin-1-ylmethyl)cyclohexyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol);dihydrochloride has a molecular weight of 3728.03 g/mol, XLogP of 35.88, 42 rotatable bonds, 14 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-bromo-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;tert-butyl 4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-en-1-yl]methyl]piperazine-1-carboxylate;bis(tert-butyl 4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexyl]methyl]piperazine-1-carboxylate);tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]methyl]piperazine-1-carboxylate;bis(4-[5-[4-(piperazin-1-ylmethyl)cyclohexyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol);dihydrochloride is sourced from PubChem (CID 167658737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).