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-methyl-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

C63H89B2ClN10O8 — CID 157317000

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-methyl-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-methyl-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 157317000) has the molecular formula C63H89B2ClN10O8 and a molecular weight of 1171.54 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-methyl-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-methyl-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: 157317000
• Molecular Formula: C63H89B2ClN10O8
• Molecular Weight: 1171.54 g/mol
• Exact Mass: 1170.67
• 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-methyl-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: CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cc1ccc2c(c1)CCCC[C@H]2CC(=O)OC(C)(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.C18H26O2.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;1-13-9-10-16-14(11-13)7-5-6-8-15(16)12-17(19)20-18(2,3)4;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);9-11,15H,5-8,12H2,1-4H3;1-8H3;2-5H,1H3,(H,10,12,13)/t18-;15-;;/m00../s1
• InChIKey: BDSGDAQEIMURJZ-MICRDOIBSA-N
• XLogP: 13.56
• TPSA: 200.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1171.54
LogP ≤ 5	13.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', '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-methyl-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-methyl-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 157317000) 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-methyl-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-methyl-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-methyl-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 CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cc1ccc2c(c1)CCCC[C@H]2CC(=O)OC(C)(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-methyl-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 BDSGDAQEIMURJZ-MICRDOIBSA-N. The full InChI is InChI=1S/C25H31N5O2.C18H26O2.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;1-13-9-10-16-14(11-13)7-5-6-8-15(16)12-17(19)20-18(2,3)4;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);9-11,15H,5-8,12H2,1-4H3;1-8H3;2-5H,1H3,(H,10,12,13)/t18-;15-;;/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-methyl-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-methyl-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 1171.54 g/mol, XLogP of 13.56, 10 rotatable bonds, 2 hydrogen bond donors, and 18 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-methyl-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 157317000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).