tert-butyl 2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetate;tert-butyl 2-[(5S)-2-(trifluoromethylsulfonyloxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C63H86B2ClF3N10O11S — CID 158488367

About tert-butyl 2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetate;tert-butyl 2-[(5S)-2-(trifluoromethylsulfonyloxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

tert-butyl 2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetate;tert-butyl 2-[(5S)-2-(trifluoromethylsulfonyloxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 158488367) has the molecular formula C63H86B2ClF3N10O11S and a molecular weight of 1305.58 g/mol. Its IUPAC name is tert-butyl 2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetate;tert-butyl 2-[(5S)-2-(trifluoromethylsulfonyloxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: tert-butyl 2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetate;tert-butyl 2-[(5S)-2-(trifluoromethylsulfonyloxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 158488367
• Molecular Formula: C63H86B2ClF3N10O11S
• Molecular Weight: 1305.58 g/mol
• Exact Mass: 1304.60
• IUPAC Name: tert-butyl 2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetate;tert-butyl 2-[(5S)-2-(trifluoromethylsulfonyloxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: CC(C)(C)OC(=O)C[C@@H]1CCCCc2cc(OS(=O)(=O)C(F)(F)F)ccc21.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cn1cc(Nc2nccc(-c3ccc4c(c3)CCCC[C@H]4CC(=O)OC(C)(C)C)n2)cn1.Cn1cc(Nc2nccc(Cl)n2)cn1
• InChI: InChI=1S/C25H31N5O2.C18H23F3O5S.C12H24B2O4.C8H8ClN5/c1-25(2,3)32-23(31)14-18-8-6-5-7-17-13-19(9-10-21(17)18)22-11-12-26-24(29-22)28-20-15-27-30(4)16-20;1-17(2,3)25-16(22)11-13-7-5-4-6-12-10-14(8-9-15(12)13)26-27(23,24)18(19,20)21;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-14-5-6(4-11-14)12-8-10-3-2-7(9)13-8/h9-13,15-16,18H,5-8,14H2,1-4H3,(H,26,28,29);8-10,13H,4-7,11H2,1-3H3;1-8H3;2-5H,1H3,(H,10,12,13)/t18-;13-;;/m00../s1
• InChIKey: HIJQQRPOAOJNQV-SHHVQXTGSA-N
• XLogP: 13.48
• TPSA: 244.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1305.58
LogP ≤ 5	13.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetate;tert-butyl 2-[(5S)-2-(trifluoromethylsulfonyloxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of tert-butyl 2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetate;tert-butyl 2-[(5S)-2-(trifluoromethylsulfonyloxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 158488367) is tert-butyl 2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetate;tert-butyl 2-[(5S)-2-(trifluoromethylsulfonyloxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for tert-butyl 2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetate;tert-butyl 2-[(5S)-2-(trifluoromethylsulfonyloxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for tert-butyl 2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetate;tert-butyl 2-[(5S)-2-(trifluoromethylsulfonyloxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC(C)(C)OC(=O)C[C@@H]1CCCCc2cc(OS(=O)(=O)C(F)(F)F)ccc21.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cn1cc(Nc2nccc(-c3ccc4c(c3)CCCC[C@H]4CC(=O)OC(C)(C)C)n2)cn1.Cn1cc(Nc2nccc(Cl)n2)cn1.

What is the InChIKey of tert-butyl 2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetate;tert-butyl 2-[(5S)-2-(trifluoromethylsulfonyloxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is HIJQQRPOAOJNQV-SHHVQXTGSA-N. The full InChI is InChI=1S/C25H31N5O2.C18H23F3O5S.C12H24B2O4.C8H8ClN5/c1-25(2,3)32-23(31)14-18-8-6-5-7-17-13-19(9-10-21(17)18)22-11-12-26-24(29-22)28-20-15-27-30(4)16-20;1-17(2,3)25-16(22)11-13-7-5-4-6-12-10-14(8-9-15(12)13)26-27(23,24)18(19,20)21;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-14-5-6(4-11-14)12-8-10-3-2-7(9)13-8/h9-13,15-16,18H,5-8,14H2,1-4H3,(H,26,28,29);8-10,13H,4-7,11H2,1-3H3;1-8H3;2-5H,1H3,(H,10,12,13)/t18-;13-;;/m00../s1.

What are the key properties of tert-butyl 2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetate;tert-butyl 2-[(5S)-2-(trifluoromethylsulfonyloxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

tert-butyl 2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetate;tert-butyl 2-[(5S)-2-(trifluoromethylsulfonyloxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 1305.58 g/mol, XLogP of 13.48, 12 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetate;tert-butyl 2-[(5S)-2-(trifluoromethylsulfonyloxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 158488367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).