3-amino-4-[5-(aminomethyl)-2-fluoroanilino]cyclobut-3-ene-1,2-dione;2-hydroxy-7-[(4-methoxycarbonylphenyl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carboxylic acid;hydrochloride

C28H25ClFN7O8 — CID 161197956

About 3-amino-4-[5-(aminomethyl)-2-fluoroanilino]cyclobut-3-ene-1,2-dione;2-hydroxy-7-[(4-methoxycarbonylphenyl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carboxylic acid;hydrochloride

3-amino-4-[5-(aminomethyl)-2-fluoroanilino]cyclobut-3-ene-1,2-dione;2-hydroxy-7-[(4-methoxycarbonylphenyl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carboxylic acid;hydrochloride (PubChem CID 161197956) has the molecular formula C28H25ClFN7O8 and a molecular weight of 642.00 g/mol. Its IUPAC name is 3-amino-4-[5-(aminomethyl)-2-fluoroanilino]cyclobut-3-ene-1,2-dione;2-hydroxy-7-[(4-methoxycarbonylphenyl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 3-amino-4-[5-(aminomethyl)-2-fluoroanilino]cyclobut-3-ene-1,2-dione;2-hydroxy-7-[(4-methoxycarbonylphenyl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carboxylic acid;hydrochloride
• PubChem CID: 161197956
• Molecular Formula: C28H25ClFN7O8
• Molecular Weight: 642.00 g/mol
• Exact Mass: 641.14
• IUPAC Name: 3-amino-4-[5-(aminomethyl)-2-fluoroanilino]cyclobut-3-ene-1,2-dione;2-hydroxy-7-[(4-methoxycarbonylphenyl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carboxylic acid;hydrochloride
• SMILES: COC(=O)c1ccc(CNC(=O)c2cc(C(=O)O)n3cc(O)nc3n2)cc1.Cl.NCc1ccc(F)c(Nc2c(N)c(=O)c2=O)c1
• InChI: InChI=1S/C17H14N4O6.C11H10FN3O2.ClH/c1-27-16(26)10-4-2-9(3-5-10)7-18-14(23)11-6-12(15(24)25)21-8-13(22)20-17(21)19-11;12-6-2-1-5(4-13)3-7(6)15-9-8(14)10(16)11(9)17;/h2-6,8,22H,7H2,1H3,(H,18,23)(H,24,25);1-3,15H,4,13-14H2;1H
• InChIKey: FDGFXBLRVZJUHZ-UHFFFAOYSA-N
• XLogP: 1.48
• TPSA: 241.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	642.00
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[5-(aminomethyl)-2-fluoroanilino]cyclobut-3-ene-1,2-dione;2-hydroxy-7-[(4-methoxycarbonylphenyl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carboxylic acid;hydrochloride?

The IUPAC name of 3-amino-4-[5-(aminomethyl)-2-fluoroanilino]cyclobut-3-ene-1,2-dione;2-hydroxy-7-[(4-methoxycarbonylphenyl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carboxylic acid;hydrochloride (CID 161197956) is 3-amino-4-[5-(aminomethyl)-2-fluoroanilino]cyclobut-3-ene-1,2-dione;2-hydroxy-7-[(4-methoxycarbonylphenyl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carboxylic acid;hydrochloride.

What is the SMILES notation for 3-amino-4-[5-(aminomethyl)-2-fluoroanilino]cyclobut-3-ene-1,2-dione;2-hydroxy-7-[(4-methoxycarbonylphenyl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carboxylic acid;hydrochloride?

The canonical SMILES for 3-amino-4-[5-(aminomethyl)-2-fluoroanilino]cyclobut-3-ene-1,2-dione;2-hydroxy-7-[(4-methoxycarbonylphenyl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carboxylic acid;hydrochloride is COC(=O)c1ccc(CNC(=O)c2cc(C(=O)O)n3cc(O)nc3n2)cc1.Cl.NCc1ccc(F)c(Nc2c(N)c(=O)c2=O)c1.

What is the InChIKey of 3-amino-4-[5-(aminomethyl)-2-fluoroanilino]cyclobut-3-ene-1,2-dione;2-hydroxy-7-[(4-methoxycarbonylphenyl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carboxylic acid;hydrochloride?

The InChIKey is FDGFXBLRVZJUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O6.C11H10FN3O2.ClH/c1-27-16(26)10-4-2-9(3-5-10)7-18-14(23)11-6-12(15(24)25)21-8-13(22)20-17(21)19-11;12-6-2-1-5(4-13)3-7(6)15-9-8(14)10(16)11(9)17;/h2-6,8,22H,7H2,1H3,(H,18,23)(H,24,25);1-3,15H,4,13-14H2;1H.

What are the key properties of 3-amino-4-[5-(aminomethyl)-2-fluoroanilino]cyclobut-3-ene-1,2-dione;2-hydroxy-7-[(4-methoxycarbonylphenyl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carboxylic acid;hydrochloride?

3-amino-4-[5-(aminomethyl)-2-fluoroanilino]cyclobut-3-ene-1,2-dione;2-hydroxy-7-[(4-methoxycarbonylphenyl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carboxylic acid;hydrochloride has a molecular weight of 642.00 g/mol, XLogP of 1.48, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-4-[5-(aminomethyl)-2-fluoroanilino]cyclobut-3-ene-1,2-dione;2-hydroxy-7-[(4-methoxycarbonylphenyl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carboxylic acid;hydrochloride is sourced from PubChem (CID 161197956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).