2-chloropyrimidin-4-amine;2-[1-(6-methyl-2-pyridinyl)indazol-6-yl]pyrimidin-4-amine;1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

C40H40BClN12O2 — CID 158614549

About 2-chloropyrimidin-4-amine;2-[1-(6-methyl-2-pyridinyl)indazol-6-yl]pyrimidin-4-amine;1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

2-chloropyrimidin-4-amine;2-[1-(6-methyl-2-pyridinyl)indazol-6-yl]pyrimidin-4-amine;1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (PubChem CID 158614549) has the molecular formula C40H40BClN12O2 and a molecular weight of 767.11 g/mol. Its IUPAC name is 2-chloropyrimidin-4-amine;2-[1-(6-methyl-2-pyridinyl)indazol-6-yl]pyrimidin-4-amine;1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.

Molecular Properties

• Compound Name: 2-chloropyrimidin-4-amine;2-[1-(6-methyl-2-pyridinyl)indazol-6-yl]pyrimidin-4-amine;1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
• PubChem CID: 158614549
• Molecular Formula: C40H40BClN12O2
• Molecular Weight: 767.11 g/mol
• Exact Mass: 766.32
• IUPAC Name: 2-chloropyrimidin-4-amine;2-[1-(6-methyl-2-pyridinyl)indazol-6-yl]pyrimidin-4-amine;1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
• SMILES: Cc1cccc(-n2ncc3ccc(-c4nccc(N)n4)cc32)n1.Cc1cccc(-n2ncc3ccc(B4OC(C)(C)C(C)(C)O4)cc32)n1.Nc1ccnc(Cl)n1
• InChI: InChI=1S/C19H22BN3O2.C17H14N6.C4H4ClN3/c1-13-7-6-8-17(22-13)23-16-11-15(10-9-14(16)12-21-23)20-24-18(2,3)19(4,5)25-20;1-11-3-2-4-16(21-11)23-14-9-12(5-6-13(14)10-20-23)17-19-8-7-15(18)22-17;5-4-7-2-1-3(6)8-4/h6-12H,1-5H3;2-10H,1H3,(H2,18,19,22);1-2H,(H2,6,7,8)
• InChIKey: HXFQFQWBUQJWPZ-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 183.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	767.11
LogP ≤ 5	6.51
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 2-chloropyrimidin-4-amine;2-[1-(6-methyl-2-pyridinyl)indazol-6-yl]pyrimidin-4-amine;1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?

The IUPAC name of 2-chloropyrimidin-4-amine;2-[1-(6-methyl-2-pyridinyl)indazol-6-yl]pyrimidin-4-amine;1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (CID 158614549) is 2-chloropyrimidin-4-amine;2-[1-(6-methyl-2-pyridinyl)indazol-6-yl]pyrimidin-4-amine;1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.

What is the SMILES notation for 2-chloropyrimidin-4-amine;2-[1-(6-methyl-2-pyridinyl)indazol-6-yl]pyrimidin-4-amine;1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?

The canonical SMILES for 2-chloropyrimidin-4-amine;2-[1-(6-methyl-2-pyridinyl)indazol-6-yl]pyrimidin-4-amine;1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is Cc1cccc(-n2ncc3ccc(-c4nccc(N)n4)cc32)n1.Cc1cccc(-n2ncc3ccc(B4OC(C)(C)C(C)(C)O4)cc32)n1.Nc1ccnc(Cl)n1.

What is the InChIKey of 2-chloropyrimidin-4-amine;2-[1-(6-methyl-2-pyridinyl)indazol-6-yl]pyrimidin-4-amine;1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?

The InChIKey is HXFQFQWBUQJWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BN3O2.C17H14N6.C4H4ClN3/c1-13-7-6-8-17(22-13)23-16-11-15(10-9-14(16)12-21-23)20-24-18(2,3)19(4,5)25-20;1-11-3-2-4-16(21-11)23-14-9-12(5-6-13(14)10-20-23)17-19-8-7-15(18)22-17;5-4-7-2-1-3(6)8-4/h6-12H,1-5H3;2-10H,1H3,(H2,18,19,22);1-2H,(H2,6,7,8).

What are the key properties of 2-chloropyrimidin-4-amine;2-[1-(6-methyl-2-pyridinyl)indazol-6-yl]pyrimidin-4-amine;1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?

2-chloropyrimidin-4-amine;2-[1-(6-methyl-2-pyridinyl)indazol-6-yl]pyrimidin-4-amine;1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole has a molecular weight of 767.11 g/mol, XLogP of 6.51, 4 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloropyrimidin-4-amine;2-[1-(6-methyl-2-pyridinyl)indazol-6-yl]pyrimidin-4-amine;1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is sourced from PubChem (CID 158614549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).