4-[5-bromo-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;formic acid;4-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;1-methyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine

C61H84BBrF6N12O6 — CID 167685037

About 4-[5-bromo-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;formic acid;4-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;1-methyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine

4-[5-bromo-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;formic acid;4-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;1-methyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine (PubChem CID 167685037) has the molecular formula C61H84BBrF6N12O6 and a molecular weight of 1286.12 g/mol. Its IUPAC name is 4-[5-bromo-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;formic acid;4-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;1-methyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine.

Molecular Properties

• Compound Name: 4-[5-bromo-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;formic acid;4-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;1-methyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine
• PubChem CID: 167685037
• Molecular Formula: C61H84BBrF6N12O6
• Molecular Weight: 1286.12 g/mol
• Exact Mass: 1284.58
• IUPAC Name: 4-[5-bromo-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;formic acid;4-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;1-methyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine
• SMILES: CN1CCN(Cc2ccc(-c3cn(C4CCC(O)CC4)c4nc(NCCC(F)(F)F)ncc34)cc2)CC1.CN1CCN(Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1.O=CO.OC1CCC(n2cc(Br)c3cnc(NCCC(F)(F)F)nc32)CC1
• InChI: InChI=1S/C27H35F3N6O.C18H29BN2O2.C15H18BrF3N4O.CH2O2/c1-34-12-14-35(15-13-34)17-19-2-4-20(5-3-19)24-18-36(21-6-8-22(37)9-7-21)25-23(24)16-32-26(33-25)31-11-10-27(28,29)30;1-17(2)18(3,4)23-19(22-17)16-8-6-15(7-9-16)14-21-12-10-20(5)11-13-21;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;2-1-3/h2-5,16,18,21-22,37H,6-15,17H2,1H3,(H,31,32,33);6-9H,10-14H2,1-5H3;7-10,24H,1-6H2,(H,20,21,22);1H,(H,2,3)
• InChIKey: WCBOSDJWJCHQDH-UHFFFAOYSA-N
• XLogP: 10.15
• TPSA: 194.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1286.12
LogP ≤ 5	10.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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;formic acid;4-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;1-methyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine?

The IUPAC name of 4-[5-bromo-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;formic acid;4-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;1-methyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine (CID 167685037) is 4-[5-bromo-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;formic acid;4-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;1-methyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine.

What is the SMILES notation for 4-[5-bromo-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;formic acid;4-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;1-methyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine?

The canonical SMILES for 4-[5-bromo-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;formic acid;4-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;1-methyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine is CN1CCN(Cc2ccc(-c3cn(C4CCC(O)CC4)c4nc(NCCC(F)(F)F)ncc34)cc2)CC1.CN1CCN(Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1.O=CO.OC1CCC(n2cc(Br)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;formic acid;4-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;1-methyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine?

The InChIKey is WCBOSDJWJCHQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F3N6O.C18H29BN2O2.C15H18BrF3N4O.CH2O2/c1-34-12-14-35(15-13-34)17-19-2-4-20(5-3-19)24-18-36(21-6-8-22(37)9-7-21)25-23(24)16-32-26(33-25)31-11-10-27(28,29)30;1-17(2)18(3,4)23-19(22-17)16-8-6-15(7-9-16)14-21-12-10-20(5)11-13-21;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;2-1-3/h2-5,16,18,21-22,37H,6-15,17H2,1H3,(H,31,32,33);6-9H,10-14H2,1-5H3;7-10,24H,1-6H2,(H,20,21,22);1H,(H,2,3).

What are the key properties of 4-[5-bromo-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;formic acid;4-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;1-methyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine?

4-[5-bromo-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;formic acid;4-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;1-methyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine has a molecular weight of 1286.12 g/mol, XLogP of 10.15, 14 rotatable bonds, 5 hydrogen bond donors, and 17 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;formic acid;4-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;1-methyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine is sourced from PubChem (CID 167685037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).