6-chloropyrido[3,2-d]pyrimidin-4-amine;6-[3-fluoro-5-(4-methyl-1H-pyrazol-5-yl)phenyl]pyrido[3,2-d]pyrimidin-4-amine;5-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methyl-1H-pyrazole

C40H38BClF2N12O2 — CID 158493590

About 6-chloropyrido[3,2-d]pyrimidin-4-amine;6-[3-fluoro-5-(4-methyl-1H-pyrazol-5-yl)phenyl]pyrido[3,2-d]pyrimidin-4-amine;5-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methyl-1H-pyrazole

6-chloropyrido[3,2-d]pyrimidin-4-amine;6-[3-fluoro-5-(4-methyl-1H-pyrazol-5-yl)phenyl]pyrido[3,2-d]pyrimidin-4-amine;5-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methyl-1H-pyrazole (PubChem CID 158493590) has the molecular formula C40H38BClF2N12O2 and a molecular weight of 803.09 g/mol. Its IUPAC name is 6-chloropyrido[3,2-d]pyrimidin-4-amine;6-[3-fluoro-5-(4-methyl-1H-pyrazol-5-yl)phenyl]pyrido[3,2-d]pyrimidin-4-amine;5-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methyl-1H-pyrazole.

Molecular Properties

• Compound Name: 6-chloropyrido[3,2-d]pyrimidin-4-amine;6-[3-fluoro-5-(4-methyl-1H-pyrazol-5-yl)phenyl]pyrido[3,2-d]pyrimidin-4-amine;5-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methyl-1H-pyrazole
• PubChem CID: 158493590
• Molecular Formula: C40H38BClF2N12O2
• Molecular Weight: 803.09 g/mol
• Exact Mass: 802.30
• IUPAC Name: 6-chloropyrido[3,2-d]pyrimidin-4-amine;6-[3-fluoro-5-(4-methyl-1H-pyrazol-5-yl)phenyl]pyrido[3,2-d]pyrimidin-4-amine;5-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methyl-1H-pyrazole
• SMILES: Cc1cn[nH]c1-c1cc(F)cc(-c2ccc3ncnc(N)c3n2)c1.Cc1cn[nH]c1-c1cc(F)cc(B2OC(C)(C)C(C)(C)O2)c1.Nc1ncnc2ccc(Cl)nc12
• InChI: InChI=1S/C17H13FN6.C16H20BFN2O2.C7H5ClN4/c1-9-7-22-24-15(9)11-4-10(5-12(18)6-11)13-2-3-14-16(23-13)17(19)21-8-20-14;1-10-9-19-20-14(10)11-6-12(8-13(18)7-11)17-21-15(2,3)16(4,5)22-17;8-5-2-1-4-6(12-5)7(9)11-3-10-4/h2-8H,1H3,(H,22,24)(H2,19,20,21);6-9H,1-5H3,(H,19,20);1-3H,(H2,9,10,11)
• InChIKey: HIZPLJMDWHNECS-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 205.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	803.09
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloropyrido[3,2-d]pyrimidin-4-amine;6-[3-fluoro-5-(4-methyl-1H-pyrazol-5-yl)phenyl]pyrido[3,2-d]pyrimidin-4-amine;5-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methyl-1H-pyrazole?

The IUPAC name of 6-chloropyrido[3,2-d]pyrimidin-4-amine;6-[3-fluoro-5-(4-methyl-1H-pyrazol-5-yl)phenyl]pyrido[3,2-d]pyrimidin-4-amine;5-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methyl-1H-pyrazole (CID 158493590) is 6-chloropyrido[3,2-d]pyrimidin-4-amine;6-[3-fluoro-5-(4-methyl-1H-pyrazol-5-yl)phenyl]pyrido[3,2-d]pyrimidin-4-amine;5-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methyl-1H-pyrazole.

What is the SMILES notation for 6-chloropyrido[3,2-d]pyrimidin-4-amine;6-[3-fluoro-5-(4-methyl-1H-pyrazol-5-yl)phenyl]pyrido[3,2-d]pyrimidin-4-amine;5-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methyl-1H-pyrazole?

The canonical SMILES for 6-chloropyrido[3,2-d]pyrimidin-4-amine;6-[3-fluoro-5-(4-methyl-1H-pyrazol-5-yl)phenyl]pyrido[3,2-d]pyrimidin-4-amine;5-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methyl-1H-pyrazole is Cc1cn[nH]c1-c1cc(F)cc(-c2ccc3ncnc(N)c3n2)c1.Cc1cn[nH]c1-c1cc(F)cc(B2OC(C)(C)C(C)(C)O2)c1.Nc1ncnc2ccc(Cl)nc12.

What is the InChIKey of 6-chloropyrido[3,2-d]pyrimidin-4-amine;6-[3-fluoro-5-(4-methyl-1H-pyrazol-5-yl)phenyl]pyrido[3,2-d]pyrimidin-4-amine;5-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methyl-1H-pyrazole?

The InChIKey is HIZPLJMDWHNECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN6.C16H20BFN2O2.C7H5ClN4/c1-9-7-22-24-15(9)11-4-10(5-12(18)6-11)13-2-3-14-16(23-13)17(19)21-8-20-14;1-10-9-19-20-14(10)11-6-12(8-13(18)7-11)17-21-15(2,3)16(4,5)22-17;8-5-2-1-4-6(12-5)7(9)11-3-10-4/h2-8H,1H3,(H,22,24)(H2,19,20,21);6-9H,1-5H3,(H,19,20);1-3H,(H2,9,10,11).

What are the key properties of 6-chloropyrido[3,2-d]pyrimidin-4-amine;6-[3-fluoro-5-(4-methyl-1H-pyrazol-5-yl)phenyl]pyrido[3,2-d]pyrimidin-4-amine;5-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methyl-1H-pyrazole?

6-chloropyrido[3,2-d]pyrimidin-4-amine;6-[3-fluoro-5-(4-methyl-1H-pyrazol-5-yl)phenyl]pyrido[3,2-d]pyrimidin-4-amine;5-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methyl-1H-pyrazole has a molecular weight of 803.09 g/mol, XLogP of 7.20, 4 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloropyrido[3,2-d]pyrimidin-4-amine;6-[3-fluoro-5-(4-methyl-1H-pyrazol-5-yl)phenyl]pyrido[3,2-d]pyrimidin-4-amine;5-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methyl-1H-pyrazole is sourced from PubChem (CID 158493590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).