6-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;tert-butyl 3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

C40H50BBrCl2N12O6 — CID 160551531

About 6-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;tert-butyl 3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

6-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;tert-butyl 3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 160551531) has the molecular formula C40H50BBrCl2N12O6 and a molecular weight of 956.54 g/mol. Its IUPAC name is 6-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;tert-butyl 3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

• Compound Name: 6-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;tert-butyl 3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
• PubChem CID: 160551531
• Molecular Formula: C40H50BBrCl2N12O6
• Molecular Weight: 956.54 g/mol
• Exact Mass: 954.26
• IUPAC Name: 6-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;tert-butyl 3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCn2ncc(-c3cc4c(Cl)ncnc4[nH]3)c2C1.CC(C)(C)OC(=O)N1CCn2ncc(B3OC(C)(C)C(C)(C)O3)c2C1.Clc1ncnc2[nH]c(Br)cc12
• InChI: InChI=1S/C17H28BN3O4.C17H19ClN6O2.C6H3BrClN3/c1-15(2,3)23-14(22)20-8-9-21-13(11-20)12(10-19-21)18-24-16(4,5)17(6,7)25-18;1-17(2,3)26-16(25)23-4-5-24-13(8-23)11(7-21-24)12-6-10-14(18)19-9-20-15(10)22-12;7-4-1-3-5(8)9-2-10-6(3)11-4/h10H,8-9,11H2,1-7H3;6-7,9H,4-5,8H2,1-3H3,(H,19,20,22);1-2H,(H,9,10,11)
• InChIKey: QYDHENRLDJPHRR-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 196.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 2
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	956.54
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	2
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 6-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;tert-butyl 3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?

The IUPAC name of 6-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;tert-butyl 3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 160551531) is 6-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;tert-butyl 3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

What is the SMILES notation for 6-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;tert-butyl 3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?

The canonical SMILES for 6-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;tert-butyl 3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is CC(C)(C)OC(=O)N1CCn2ncc(-c3cc4c(Cl)ncnc4[nH]3)c2C1.CC(C)(C)OC(=O)N1CCn2ncc(B3OC(C)(C)C(C)(C)O3)c2C1.Clc1ncnc2[nH]c(Br)cc12.

What is the InChIKey of 6-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;tert-butyl 3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?

The InChIKey is QYDHENRLDJPHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BN3O4.C17H19ClN6O2.C6H3BrClN3/c1-15(2,3)23-14(22)20-8-9-21-13(11-20)12(10-19-21)18-24-16(4,5)17(6,7)25-18;1-17(2,3)26-16(25)23-4-5-24-13(8-23)11(7-21-24)12-6-10-14(18)19-9-20-15(10)22-12;7-4-1-3-5(8)9-2-10-6(3)11-4/h10H,8-9,11H2,1-7H3;6-7,9H,4-5,8H2,1-3H3,(H,19,20,22);1-2H,(H,9,10,11).

What are the key properties of 6-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;tert-butyl 3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?

6-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;tert-butyl 3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 956.54 g/mol, XLogP of 7.53, 2 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;tert-butyl 3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 160551531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).