4-chloro-7H-pyrrolo[2,3-d]pyrimidine;(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl 2,2-dimethylpropanoate;[4-[1-(1-ethoxyethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;1-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;methane;[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate

C₆₆H₈₇BCl₂N₁₈O₁₀ — CID 159601391

About 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl 2,2-dimethylpropanoate;[4-[1-(1-ethoxyethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;1-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;methane;[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate

4-chloro-7H-pyrrolo[2,3-d]pyrimidine;(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl 2,2-dimethylpropanoate;[4-[1-(1-ethoxyethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;1-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;methane;[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate (PubChem CID 159601391) has the molecular formula C₆₆H₈₇BCl₂N₁₈O₁₀ and a molecular weight of 1374.26 g/mol. Its IUPAC name is 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl 2,2-dimethylpropanoate;[4-[1-(1-ethoxyethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;1-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;methane;[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl 2,2-dimethylpropanoate;[4-[1-(1-ethoxyethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;1-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;methane;[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate
• PubChem CID: 159601391
• Molecular Formula: C₆₆H₈₇BCl₂N₁₈O₁₀
• Molecular Weight: 1374.26 g/mol
• Exact Mass: 1372.63
• IUPAC Name: 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl 2,2-dimethylpropanoate;[4-[1-(1-ethoxyethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;1-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;methane;[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate
• SMILES: C.CC(C)(C)C(=O)OCn1ccc2c(-c3cn[nH]c3)ncnc21.CC(C)(C)C(=O)OCn1ccc2c(Cl)ncnc21.CCOC(C)n1cc(-c2ncnc3c2ccn3COC(=O)C(C)(C)C)cn1.CCOC(C)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.Clc1ncnc2[nH]ccc12
• InChI: InChI=1S/C19H25N5O3.C15H17N5O2.C13H23BN2O3.C12H14ClN3O2.C6H4ClN3.CH4/c1-6-26-13(2)24-10-14(9-22-24)16-15-7-8-23(17(15)21-11-20-16)12-27-18(25)19(3,4)5;1-15(2,3)14(21)22-9-20-5-4-11-12(10-6-18-19-7-10)16-8-17-13(11)20;1-7-17-10(2)16-9-11(8-15-16)14-18-12(3,4)13(5,6)19-14;1-12(2,3)11(17)18-7-16-5-4-8-9(13)14-6-15-10(8)16;7-5-4-1-2-8-6(4)10-3-9-5;/h7-11,13H,6,12H2,1-5H3;4-8H,9H2,1-3H3,(H,18,19);8-10H,7H2,1-6H3;4-6H,7H2,1-3H3;1-3H,(H,8,9,10);1H4
• InChIKey: MLNIQJPYDWHJSS-UHFFFAOYSA-N
• XLogP: 12.38
• TPSA: 313.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 26
• Rotatable Bonds: 15
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1374.26
LogP ≤ 5	12.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl 2,2-dimethylpropanoate;[4-[1-(1-ethoxyethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;1-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;methane;[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate?

The IUPAC name of 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl 2,2-dimethylpropanoate;[4-[1-(1-ethoxyethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;1-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;methane;[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate (CID 159601391) is 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl 2,2-dimethylpropanoate;[4-[1-(1-ethoxyethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;1-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;methane;[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl 2,2-dimethylpropanoate;[4-[1-(1-ethoxyethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;1-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;methane;[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl 2,2-dimethylpropanoate;[4-[1-(1-ethoxyethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;1-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;methane;[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate is C.CC(C)(C)C(=O)OCn1ccc2c(-c3cn[nH]c3)ncnc21.CC(C)(C)C(=O)OCn1ccc2c(Cl)ncnc21.CCOC(C)n1cc(-c2ncnc3c2ccn3COC(=O)C(C)(C)C)cn1.CCOC(C)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.Clc1ncnc2[nH]ccc12.

What is the InChIKey of 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl 2,2-dimethylpropanoate;[4-[1-(1-ethoxyethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;1-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;methane;[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate?

The InChIKey is MLNIQJPYDWHJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3.C15H17N5O2.C13H23BN2O3.C12H14ClN3O2.C6H4ClN3.CH4/c1-6-26-13(2)24-10-14(9-22-24)16-15-7-8-23(17(15)21-11-20-16)12-27-18(25)19(3,4)5;1-15(2,3)14(21)22-9-20-5-4-11-12(10-6-18-19-7-10)16-8-17-13(11)20;1-7-17-10(2)16-9-11(8-15-16)14-18-12(3,4)13(5,6)19-14;1-12(2,3)11(17)18-7-16-5-4-8-9(13)14-6-15-10(8)16;7-5-4-1-2-8-6(4)10-3-9-5;/h7-11,13H,6,12H2,1-5H3;4-8H,9H2,1-3H3,(H,18,19);8-10H,7H2,1-6H3;4-6H,7H2,1-3H3;1-3H,(H,8,9,10);1H4.

What are the key properties of 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl 2,2-dimethylpropanoate;[4-[1-(1-ethoxyethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;1-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;methane;[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate?

4-chloro-7H-pyrrolo[2,3-d]pyrimidine;(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl 2,2-dimethylpropanoate;[4-[1-(1-ethoxyethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;1-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;methane;[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 1374.26 g/mol, XLogP of 12.38, 15 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl 2,2-dimethylpropanoate;[4-[1-(1-ethoxyethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;1-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;methane;[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 159601391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159601391 — identifiers, structure, computed properties (public domain)

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