bis(3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorobenzoic acid);6-chloropyrido[3,2-d]pyrimidin-4-amine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid

C48H39BClF3N12O8 — CID 157324288

IUPACbis(3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorobenzoic acid);6-chloropyrido[3,2-d]pyrimidin-4-amine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
SMILESCC1(C)OB(c2cc(F)cc(C(=O)O)c2)OC1(C)C.Nc1ncnc2ccc(-c3cc(F)cc(C(=O)O)c3)nc12.Nc1ncnc2ccc(-c3cc(F)cc(C(=O)O)c3)nc12.Nc1ncnc2ccc(Cl)nc12
InChIInChI=1S/2C14H9FN4O2.C13H16BFO4.C7H5ClN4/c2*15-9-4-7(3-8(5-9)14(20)21)10-1-2-11-12(19-10)13(16)18-6-17-11;1-12(2)13(3,4)19-14(18-12)9-5-8(11(16)17)6-10(15)7-9;8-5-2-1-4-6(12-5)7(9)11-3-10-4/h2*1-6H,(H,20,21)(H2,16,17,18);5-7H,1-4H3,(H,16,17);1-3H,(H2,9,10,11)
InChIKeyBENJRXBWPNUKTI-UHFFFAOYSA-N
MW1015.17 g/mol
LogP7.31
Rot. Bonds6

About bis(3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorobenzoic acid);6-chloropyrido[3,2-d]pyrimidin-4-amine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid

bis(3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorobenzoic acid);6-chloropyrido[3,2-d]pyrimidin-4-amine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid (PubChem CID 157324288) has the molecular formula C48H39BClF3N12O8 and a molecular weight of 1015.17 g/mol. Its IUPAC name is bis(3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorobenzoic acid);6-chloropyrido[3,2-d]pyrimidin-4-amine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid.

Molecular Properties

Compound Namebis(3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorobenzoic acid);6-chloropyrido[3,2-d]pyrimidin-4-amine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
PubChem CID157324288
Molecular FormulaC48H39BClF3N12O8
Molecular Weight1015.17 g/mol
Exact Mass1014.27
IUPAC Namebis(3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorobenzoic acid);6-chloropyrido[3,2-d]pyrimidin-4-amine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
SMILESCC1(C)OB(c2cc(F)cc(C(=O)O)c2)OC1(C)C.Nc1ncnc2ccc(-c3cc(F)cc(C(=O)O)c3)nc12.Nc1ncnc2ccc(-c3cc(F)cc(C(=O)O)c3)nc12.Nc1ncnc2ccc(Cl)nc12
InChIInChI=1S/2C14H9FN4O2.C13H16BFO4.C7H5ClN4/c2*15-9-4-7(3-8(5-9)14(20)21)10-1-2-11-12(19-10)13(16)18-6-17-11;1-12(2)13(3,4)19-14(18-12)9-5-8(11(16)17)6-10(15)7-9;8-5-2-1-4-6(12-5)7(9)11-3-10-4/h2*1-6H,(H,20,21)(H2,16,17,18);5-7H,1-4H3,(H,16,17);1-3H,(H2,9,10,11)
InChIKeyBENJRXBWPNUKTI-UHFFFAOYSA-N
XLogP7.31
TPSA324.43 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds6
Heavy Atoms73
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001015.17
LogP ≤ 57.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorobenzoic acid);6-chloropyrido[3,2-d]pyrimidin-4-amine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid?
The IUPAC name of bis(3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorobenzoic acid);6-chloropyrido[3,2-d]pyrimidin-4-amine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid (CID 157324288) is bis(3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorobenzoic acid);6-chloropyrido[3,2-d]pyrimidin-4-amine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid.
What is the SMILES notation for bis(3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorobenzoic acid);6-chloropyrido[3,2-d]pyrimidin-4-amine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid?
The canonical SMILES for bis(3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorobenzoic acid);6-chloropyrido[3,2-d]pyrimidin-4-amine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid is CC1(C)OB(c2cc(F)cc(C(=O)O)c2)OC1(C)C.Nc1ncnc2ccc(-c3cc(F)cc(C(=O)O)c3)nc12.Nc1ncnc2ccc(-c3cc(F)cc(C(=O)O)c3)nc12.Nc1ncnc2ccc(Cl)nc12.
What is the InChIKey of bis(3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorobenzoic acid);6-chloropyrido[3,2-d]pyrimidin-4-amine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid?
The InChIKey is BENJRXBWPNUKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H9FN4O2.C13H16BFO4.C7H5ClN4/c2*15-9-4-7(3-8(5-9)14(20)21)10-1-2-11-12(19-10)13(16)18-6-17-11;1-12(2)13(3,4)19-14(18-12)9-5-8(11(16)17)6-10(15)7-9;8-5-2-1-4-6(12-5)7(9)11-3-10-4/h2*1-6H,(H,20,21)(H2,16,17,18);5-7H,1-4H3,(H,16,17);1-3H,(H2,9,10,11).
What are the key properties of bis(3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorobenzoic acid);6-chloropyrido[3,2-d]pyrimidin-4-amine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid?
bis(3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorobenzoic acid);6-chloropyrido[3,2-d]pyrimidin-4-amine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid has a molecular weight of 1015.17 g/mol, XLogP of 7.31, 6 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorobenzoic acid);6-chloropyrido[3,2-d]pyrimidin-4-amine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid is sourced from PubChem (CID 157324288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).