3-amino-4-[[5-[(chloroamino)methyl]-2-fluorophenyl]methylamino]cyclobut-3-ene-1,2-dione;6,8-diamino-4-methoxycarbonylimidazo[1,5-a]pyrimidine-2-carboxylic acid

C21H20ClFN8O6 — CID 161000358

About 3-amino-4-[[5-[(chloroamino)methyl]-2-fluorophenyl]methylamino]cyclobut-3-ene-1,2-dione;6,8-diamino-4-methoxycarbonylimidazo[1,5-a]pyrimidine-2-carboxylic acid

3-amino-4-[[5-[(chloroamino)methyl]-2-fluorophenyl]methylamino]cyclobut-3-ene-1,2-dione;6,8-diamino-4-methoxycarbonylimidazo[1,5-a]pyrimidine-2-carboxylic acid (PubChem CID 161000358) has the molecular formula C21H20ClFN8O6 and a molecular weight of 534.89 g/mol. Its IUPAC name is 3-amino-4-[[5-[(chloroamino)methyl]-2-fluorophenyl]methylamino]cyclobut-3-ene-1,2-dione;6,8-diamino-4-methoxycarbonylimidazo[1,5-a]pyrimidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-amino-4-[[5-[(chloroamino)methyl]-2-fluorophenyl]methylamino]cyclobut-3-ene-1,2-dione;6,8-diamino-4-methoxycarbonylimidazo[1,5-a]pyrimidine-2-carboxylic acid
• PubChem CID: 161000358
• Molecular Formula: C21H20ClFN8O6
• Molecular Weight: 534.89 g/mol
• Exact Mass: 534.12
• IUPAC Name: 3-amino-4-[[5-[(chloroamino)methyl]-2-fluorophenyl]methylamino]cyclobut-3-ene-1,2-dione;6,8-diamino-4-methoxycarbonylimidazo[1,5-a]pyrimidine-2-carboxylic acid
• SMILES: COC(=O)c1cc(C(=O)O)nc2c(N)nc(N)n12.Nc1c(NCc2cc(CNCl)ccc2F)c(=O)c1=O
• InChI: InChI=1S/C12H11ClFN3O2.C9H9N5O4/c13-17-4-6-1-2-8(14)7(3-6)5-16-10-9(15)11(18)12(10)19;1-18-8(17)4-2-3(7(15)16)12-6-5(10)13-9(11)14(4)6/h1-3,16-17H,4-5,15H2;2H,10H2,1H3,(H2,11,13)(H,15,16)
• InChIKey: TVUGSCHQSZKDRG-UHFFFAOYSA-N
• XLogP: 0.24
• TPSA: 230.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	534.89
LogP ≤ 5	0.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[5-[(chloroamino)methyl]-2-fluorophenyl]methylamino]cyclobut-3-ene-1,2-dione;6,8-diamino-4-methoxycarbonylimidazo[1,5-a]pyrimidine-2-carboxylic acid?

The IUPAC name of 3-amino-4-[[5-[(chloroamino)methyl]-2-fluorophenyl]methylamino]cyclobut-3-ene-1,2-dione;6,8-diamino-4-methoxycarbonylimidazo[1,5-a]pyrimidine-2-carboxylic acid (CID 161000358) is 3-amino-4-[[5-[(chloroamino)methyl]-2-fluorophenyl]methylamino]cyclobut-3-ene-1,2-dione;6,8-diamino-4-methoxycarbonylimidazo[1,5-a]pyrimidine-2-carboxylic acid.

What is the SMILES notation for 3-amino-4-[[5-[(chloroamino)methyl]-2-fluorophenyl]methylamino]cyclobut-3-ene-1,2-dione;6,8-diamino-4-methoxycarbonylimidazo[1,5-a]pyrimidine-2-carboxylic acid?

The canonical SMILES for 3-amino-4-[[5-[(chloroamino)methyl]-2-fluorophenyl]methylamino]cyclobut-3-ene-1,2-dione;6,8-diamino-4-methoxycarbonylimidazo[1,5-a]pyrimidine-2-carboxylic acid is COC(=O)c1cc(C(=O)O)nc2c(N)nc(N)n12.Nc1c(NCc2cc(CNCl)ccc2F)c(=O)c1=O.

What is the InChIKey of 3-amino-4-[[5-[(chloroamino)methyl]-2-fluorophenyl]methylamino]cyclobut-3-ene-1,2-dione;6,8-diamino-4-methoxycarbonylimidazo[1,5-a]pyrimidine-2-carboxylic acid?

The InChIKey is TVUGSCHQSZKDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFN3O2.C9H9N5O4/c13-17-4-6-1-2-8(14)7(3-6)5-16-10-9(15)11(18)12(10)19;1-18-8(17)4-2-3(7(15)16)12-6-5(10)13-9(11)14(4)6/h1-3,16-17H,4-5,15H2;2H,10H2,1H3,(H2,11,13)(H,15,16).

What are the key properties of 3-amino-4-[[5-[(chloroamino)methyl]-2-fluorophenyl]methylamino]cyclobut-3-ene-1,2-dione;6,8-diamino-4-methoxycarbonylimidazo[1,5-a]pyrimidine-2-carboxylic acid?

3-amino-4-[[5-[(chloroamino)methyl]-2-fluorophenyl]methylamino]cyclobut-3-ene-1,2-dione;6,8-diamino-4-methoxycarbonylimidazo[1,5-a]pyrimidine-2-carboxylic acid has a molecular weight of 534.89 g/mol, XLogP of 0.24, 7 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-4-[[5-[(chloroamino)methyl]-2-fluorophenyl]methylamino]cyclobut-3-ene-1,2-dione;6,8-diamino-4-methoxycarbonylimidazo[1,5-a]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 161000358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).