4-[4-amino-5-(4-methoxy-2,3-dihydro-1H-inden-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid

C22H25N5O3 — CID 73294744

About 4-[4-amino-5-(4-methoxy-2,3-dihydro-1H-inden-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid

4-[4-amino-5-(4-methoxy-2,3-dihydro-1H-inden-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid (PubChem CID 73294744) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is 4-[4-amino-5-(4-methoxy-2,3-dihydro-1H-inden-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-amino-5-(4-methoxy-2,3-dihydro-1H-inden-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 73294744
• Molecular Formula: C22H25N5O3
• Molecular Weight: 407.47 g/mol
• Exact Mass: 407.20
• IUPAC Name: 4-[4-amino-5-(4-methoxy-2,3-dihydro-1H-inden-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid
• SMILES: COc1cccc2c1CC(c1nc(C3CCC(C(=O)O)CC3)n3ncnc(N)c13)C2
• InChI: InChI=1S/C22H25N5O3/c1-30-17-4-2-3-14-9-15(10-16(14)17)18-19-20(23)24-11-25-27(19)21(26-18)12-5-7-13(8-6-12)22(28)29/h2-4,11-13,15H,5-10H2,1H3,(H,28,29)(H2,23,24,25)
• InChIKey: BABMJNDKMHNTRA-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 115.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.47
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-5-(4-methoxy-2,3-dihydro-1H-inden-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[4-amino-5-(4-methoxy-2,3-dihydro-1H-inden-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid (CID 73294744) is 4-[4-amino-5-(4-methoxy-2,3-dihydro-1H-inden-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[4-amino-5-(4-methoxy-2,3-dihydro-1H-inden-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[4-amino-5-(4-methoxy-2,3-dihydro-1H-inden-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid is COc1cccc2c1CC(c1nc(C3CCC(C(=O)O)CC3)n3ncnc(N)c13)C2.

What is the InChIKey of 4-[4-amino-5-(4-methoxy-2,3-dihydro-1H-inden-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid?

The InChIKey is BABMJNDKMHNTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-30-17-4-2-3-14-9-15(10-16(14)17)18-19-20(23)24-11-25-27(19)21(26-18)12-5-7-13(8-6-12)22(28)29/h2-4,11-13,15H,5-10H2,1H3,(H,28,29)(H2,23,24,25).

What are the key properties of 4-[4-amino-5-(4-methoxy-2,3-dihydro-1H-inden-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid?

4-[4-amino-5-(4-methoxy-2,3-dihydro-1H-inden-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid has a molecular weight of 407.47 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-amino-5-(4-methoxy-2,3-dihydro-1H-inden-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 73294744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).