4-[4-(2-chloro-5H-pyrrolo[3,4-d]pyrimidin-7-yl)-2-pyridinyl]morpholine;4-[4-[2-(1-methylpyrazol-4-yl)-5H-pyrrolo[3,4-d]pyrimidin-7-yl]-2-pyridinyl]morpholine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C44H50BClN14O4 — CID 157493563

About 4-[4-(2-chloro-5H-pyrrolo[3,4-d]pyrimidin-7-yl)-2-pyridinyl]morpholine;4-[4-[2-(1-methylpyrazol-4-yl)-5H-pyrrolo[3,4-d]pyrimidin-7-yl]-2-pyridinyl]morpholine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

4-[4-(2-chloro-5H-pyrrolo[3,4-d]pyrimidin-7-yl)-2-pyridinyl]morpholine;4-[4-[2-(1-methylpyrazol-4-yl)-5H-pyrrolo[3,4-d]pyrimidin-7-yl]-2-pyridinyl]morpholine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 157493563) has the molecular formula C44H50BClN14O4 and a molecular weight of 885.24 g/mol. Its IUPAC name is 4-[4-(2-chloro-5H-pyrrolo[3,4-d]pyrimidin-7-yl)-2-pyridinyl]morpholine;4-[4-[2-(1-methylpyrazol-4-yl)-5H-pyrrolo[3,4-d]pyrimidin-7-yl]-2-pyridinyl]morpholine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

• Compound Name: 4-[4-(2-chloro-5H-pyrrolo[3,4-d]pyrimidin-7-yl)-2-pyridinyl]morpholine;4-[4-[2-(1-methylpyrazol-4-yl)-5H-pyrrolo[3,4-d]pyrimidin-7-yl]-2-pyridinyl]morpholine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• PubChem CID: 157493563
• Molecular Formula: C44H50BClN14O4
• Molecular Weight: 885.24 g/mol
• Exact Mass: 884.39
• IUPAC Name: 4-[4-(2-chloro-5H-pyrrolo[3,4-d]pyrimidin-7-yl)-2-pyridinyl]morpholine;4-[4-[2-(1-methylpyrazol-4-yl)-5H-pyrrolo[3,4-d]pyrimidin-7-yl]-2-pyridinyl]morpholine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• SMILES: Clc1ncc2c(n1)C(c1ccnc(N3CCOCC3)c1)=NC2.Cn1cc(-c2ncc3c(n2)C(c2ccnc(N4CCOCC4)c2)=NC3)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1
• InChI: InChI=1S/C19H19N7O.C15H14ClN5O.C10H17BN2O2/c1-25-12-15(11-23-25)19-22-10-14-9-21-17(18(14)24-19)13-2-3-20-16(8-13)26-4-6-27-7-5-26;16-15-19-9-11-8-18-13(14(11)20-15)10-1-2-17-12(7-10)21-3-5-22-6-4-21;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8/h2-3,8,10-12H,4-7,9H2,1H3;1-2,7,9H,3-6,8H2;6-7H,1-5H3
• InChIKey: BXODZMBYTKTDQC-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 181.10 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.24
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	0
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 4-[4-(2-chloro-5H-pyrrolo[3,4-d]pyrimidin-7-yl)-2-pyridinyl]morpholine;4-[4-[2-(1-methylpyrazol-4-yl)-5H-pyrrolo[3,4-d]pyrimidin-7-yl]-2-pyridinyl]morpholine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The IUPAC name of 4-[4-(2-chloro-5H-pyrrolo[3,4-d]pyrimidin-7-yl)-2-pyridinyl]morpholine;4-[4-[2-(1-methylpyrazol-4-yl)-5H-pyrrolo[3,4-d]pyrimidin-7-yl]-2-pyridinyl]morpholine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 157493563) is 4-[4-(2-chloro-5H-pyrrolo[3,4-d]pyrimidin-7-yl)-2-pyridinyl]morpholine;4-[4-[2-(1-methylpyrazol-4-yl)-5H-pyrrolo[3,4-d]pyrimidin-7-yl]-2-pyridinyl]morpholine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

What is the SMILES notation for 4-[4-(2-chloro-5H-pyrrolo[3,4-d]pyrimidin-7-yl)-2-pyridinyl]morpholine;4-[4-[2-(1-methylpyrazol-4-yl)-5H-pyrrolo[3,4-d]pyrimidin-7-yl]-2-pyridinyl]morpholine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The canonical SMILES for 4-[4-(2-chloro-5H-pyrrolo[3,4-d]pyrimidin-7-yl)-2-pyridinyl]morpholine;4-[4-[2-(1-methylpyrazol-4-yl)-5H-pyrrolo[3,4-d]pyrimidin-7-yl]-2-pyridinyl]morpholine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is Clc1ncc2c(n1)C(c1ccnc(N3CCOCC3)c1)=NC2.Cn1cc(-c2ncc3c(n2)C(c2ccnc(N4CCOCC4)c2)=NC3)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.

What is the InChIKey of 4-[4-(2-chloro-5H-pyrrolo[3,4-d]pyrimidin-7-yl)-2-pyridinyl]morpholine;4-[4-[2-(1-methylpyrazol-4-yl)-5H-pyrrolo[3,4-d]pyrimidin-7-yl]-2-pyridinyl]morpholine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The InChIKey is BXODZMBYTKTDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7O.C15H14ClN5O.C10H17BN2O2/c1-25-12-15(11-23-25)19-22-10-14-9-21-17(18(14)24-19)13-2-3-20-16(8-13)26-4-6-27-7-5-26;16-15-19-9-11-8-18-13(14(11)20-15)10-1-2-17-12(7-10)21-3-5-22-6-4-21;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8/h2-3,8,10-12H,4-7,9H2,1H3;1-2,7,9H,3-6,8H2;6-7H,1-5H3.

What are the key properties of 4-[4-(2-chloro-5H-pyrrolo[3,4-d]pyrimidin-7-yl)-2-pyridinyl]morpholine;4-[4-[2-(1-methylpyrazol-4-yl)-5H-pyrrolo[3,4-d]pyrimidin-7-yl]-2-pyridinyl]morpholine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

4-[4-(2-chloro-5H-pyrrolo[3,4-d]pyrimidin-7-yl)-2-pyridinyl]morpholine;4-[4-[2-(1-methylpyrazol-4-yl)-5H-pyrrolo[3,4-d]pyrimidin-7-yl]-2-pyridinyl]morpholine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 885.24 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(2-chloro-5H-pyrrolo[3,4-d]pyrimidin-7-yl)-2-pyridinyl]morpholine;4-[4-[2-(1-methylpyrazol-4-yl)-5H-pyrrolo[3,4-d]pyrimidin-7-yl]-2-pyridinyl]morpholine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 157493563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).