4-[(4',4'-difluoro-8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid

C20H20F2N6O4 — CID 146257750

About 4-[(4',4'-difluoro-8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid

4-[(4',4'-difluoro-8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid (PubChem CID 146257750) has the molecular formula C20H20F2N6O4 and a molecular weight of 446.41 g/mol. Its IUPAC name is 4-[(4',4'-difluoro-8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(4',4'-difluoro-8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid
• PubChem CID: 146257750
• Molecular Formula: C20H20F2N6O4
• Molecular Weight: 446.41 g/mol
• Exact Mass: 446.15
• IUPAC Name: 4-[(4',4'-difluoro-8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid
• SMILES: Cc1cc(Nc2ncnc3c2CN(C(=O)O)C3)c(=O)n2c1C(=O)NC21CCC(F)(F)CC1
• InChI: InChI=1S/C20H20F2N6O4/c1-10-6-12(25-15-11-7-27(18(31)32)8-13(11)23-9-24-15)17(30)28-14(10)16(29)26-20(28)4-2-19(21,22)3-5-20/h6,9H,2-5,7-8H2,1H3,(H,26,29)(H,31,32)(H,23,24,25)
• InChIKey: ZXAMLBJKBHYMBC-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 129.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.41
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(4',4'-difluoro-8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid?

The IUPAC name of 4-[(4',4'-difluoro-8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid (CID 146257750) is 4-[(4',4'-difluoro-8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid.

What is the SMILES notation for 4-[(4',4'-difluoro-8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid?

The canonical SMILES for 4-[(4',4'-difluoro-8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid is Cc1cc(Nc2ncnc3c2CN(C(=O)O)C3)c(=O)n2c1C(=O)NC21CCC(F)(F)CC1.

What is the InChIKey of 4-[(4',4'-difluoro-8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid?

The InChIKey is ZXAMLBJKBHYMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N6O4/c1-10-6-12(25-15-11-7-27(18(31)32)8-13(11)23-9-24-15)17(30)28-14(10)16(29)26-20(28)4-2-19(21,22)3-5-20/h6,9H,2-5,7-8H2,1H3,(H,26,29)(H,31,32)(H,23,24,25).

What are the key properties of 4-[(4',4'-difluoro-8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid?

4-[(4',4'-difluoro-8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid has a molecular weight of 446.41 g/mol, XLogP of 2.29, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4',4'-difluoro-8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 146257750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).