tert-butyl N-[2-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;4-chloro-6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine

C58H72BClN12O6 — CID 158272854

About tert-butyl N-[2-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;4-chloro-6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine

tert-butyl N-[2-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;4-chloro-6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 158272854) has the molecular formula C58H72BClN12O6 and a molecular weight of 1079.56 g/mol. Its IUPAC name is tert-butyl N-[2-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;4-chloro-6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: tert-butyl N-[2-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;4-chloro-6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine
• PubChem CID: 158272854
• Molecular Formula: C58H72BClN12O6
• Molecular Weight: 1079.56 g/mol
• Exact Mass: 1078.55
• IUPAC Name: tert-butyl N-[2-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;4-chloro-6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine
• SMILES: CC(C)(C)OC(=O)NC1CCCCc2cc(B3OC(C)(C)C(C)(C)O3)ccc21.Cn1cc(-c2cc3c(-c4ccc5c(c4)CCCCC5NC(=O)OC(C)(C)C)ncnc3[nH]2)cn1.Cn1cc(-c2cc3c(Cl)ncnc3[nH]2)cn1
• InChI: InChI=1S/C26H30N6O2.C22H34BNO4.C10H8ClN5/c1-26(2,3)34-25(33)31-21-8-6-5-7-16-11-17(9-10-19(16)21)23-20-12-22(18-13-29-32(4)14-18)30-24(20)28-15-27-23;1-20(2,3)26-19(25)24-18-11-9-8-10-15-14-16(12-13-17(15)18)23-27-21(4,5)22(6,7)28-23;1-16-4-6(3-14-16)8-2-7-9(11)12-5-13-10(7)15-8/h9-15,21H,5-8H2,1-4H3,(H,31,33)(H,27,28,30);12-14,18H,8-11H2,1-7H3,(H,24,25);2-5H,1H3,(H,12,13,15)
• InChIKey: GJGIPKYFHCVHGD-UHFFFAOYSA-N
• XLogP: 11.61
• TPSA: 213.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1079.56
LogP ≤ 5	11.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;4-chloro-6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine?

The IUPAC name of tert-butyl N-[2-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;4-chloro-6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine (CID 158272854) is tert-butyl N-[2-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;4-chloro-6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine.

What is the SMILES notation for tert-butyl N-[2-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;4-chloro-6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine?

The canonical SMILES for tert-butyl N-[2-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;4-chloro-6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine is CC(C)(C)OC(=O)NC1CCCCc2cc(B3OC(C)(C)C(C)(C)O3)ccc21.Cn1cc(-c2cc3c(-c4ccc5c(c4)CCCCC5NC(=O)OC(C)(C)C)ncnc3[nH]2)cn1.Cn1cc(-c2cc3c(Cl)ncnc3[nH]2)cn1.

What is the InChIKey of tert-butyl N-[2-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;4-chloro-6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine?

The InChIKey is GJGIPKYFHCVHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O2.C22H34BNO4.C10H8ClN5/c1-26(2,3)34-25(33)31-21-8-6-5-7-16-11-17(9-10-19(16)21)23-20-12-22(18-13-29-32(4)14-18)30-24(20)28-15-27-23;1-20(2,3)26-19(25)24-18-11-9-8-10-15-14-16(12-13-17(15)18)23-27-21(4,5)22(6,7)28-23;1-16-4-6(3-14-16)8-2-7-9(11)12-5-13-10(7)15-8/h9-15,21H,5-8H2,1-4H3,(H,31,33)(H,27,28,30);12-14,18H,8-11H2,1-7H3,(H,24,25);2-5H,1H3,(H,12,13,15).

What are the key properties of tert-butyl N-[2-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;4-chloro-6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine?

tert-butyl N-[2-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;4-chloro-6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 1079.56 g/mol, XLogP of 11.61, 6 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;4-chloro-6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 158272854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).