3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorobenzoic acid;bis(1-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]propan-1-one);methanamine

C47H40F3N13O4 — CID 157169842

About 3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorobenzoic acid;bis(1-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]propan-1-one);methanamine

3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorobenzoic acid;bis(1-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]propan-1-one);methanamine (PubChem CID 157169842) has the molecular formula C47H40F3N13O4 and a molecular weight of 907.92 g/mol. Its IUPAC name is 3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorobenzoic acid;bis(1-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]propan-1-one);methanamine.

Molecular Properties

• Compound Name: 3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorobenzoic acid;bis(1-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]propan-1-one);methanamine
• PubChem CID: 157169842
• Molecular Formula: C47H40F3N13O4
• Molecular Weight: 907.92 g/mol
• Exact Mass: 907.33
• IUPAC Name: 3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorobenzoic acid;bis(1-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]propan-1-one);methanamine
• SMILES: CCC(=O)c1cc(F)cc(-c2ccc3ncnc(N)c3n2)c1.CCC(=O)c1cc(F)cc(-c2ccc3ncnc(N)c3n2)c1.CN.Nc1ncnc2ccc(-c3cc(F)cc(C(=O)O)c3)nc12
• InChI: InChI=1S/2C16H13FN4O.C14H9FN4O2.CH5N/c2*1-2-14(22)10-5-9(6-11(17)7-10)12-3-4-13-15(21-12)16(18)20-8-19-13;15-9-4-7(3-8(5-9)14(20)21)10-1-2-11-12(19-10)13(16)18-6-17-11;1-2/h2*3-8H,2H2,1H3,(H2,18,19,20);1-6H,(H,20,21)(H2,16,17,18);2H2,1H3
• InChIKey: ANIJEMCXZQCISM-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 291.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	907.92
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorobenzoic acid;bis(1-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]propan-1-one);methanamine?

The IUPAC name of 3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorobenzoic acid;bis(1-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]propan-1-one);methanamine (CID 157169842) is 3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorobenzoic acid;bis(1-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]propan-1-one);methanamine.

What is the SMILES notation for 3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorobenzoic acid;bis(1-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]propan-1-one);methanamine?

The canonical SMILES for 3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorobenzoic acid;bis(1-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]propan-1-one);methanamine is CCC(=O)c1cc(F)cc(-c2ccc3ncnc(N)c3n2)c1.CCC(=O)c1cc(F)cc(-c2ccc3ncnc(N)c3n2)c1.CN.Nc1ncnc2ccc(-c3cc(F)cc(C(=O)O)c3)nc12.

What is the InChIKey of 3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorobenzoic acid;bis(1-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]propan-1-one);methanamine?

The InChIKey is ANIJEMCXZQCISM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H13FN4O.C14H9FN4O2.CH5N/c2*1-2-14(22)10-5-9(6-11(17)7-10)12-3-4-13-15(21-12)16(18)20-8-19-13;15-9-4-7(3-8(5-9)14(20)21)10-1-2-11-12(19-10)13(16)18-6-17-11;1-2/h2*3-8H,2H2,1H3,(H2,18,19,20);1-6H,(H,20,21)(H2,16,17,18);2H2,1H3.

What are the key properties of 3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorobenzoic acid;bis(1-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]propan-1-one);methanamine?

3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorobenzoic acid;bis(1-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]propan-1-one);methanamine has a molecular weight of 907.92 g/mol, XLogP of 7.70, 8 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorobenzoic acid;bis(1-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]propan-1-one);methanamine is sourced from PubChem (CID 157169842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).