4-[4-amino-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid

C27H28N6O4 — CID 126717838

About 4-[4-amino-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid

4-[4-amino-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid (PubChem CID 126717838) has the molecular formula C27H28N6O4 and a molecular weight of 500.56 g/mol. Its IUPAC name is 4-[4-amino-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-amino-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 126717838
• Molecular Formula: C27H28N6O4
• Molecular Weight: 500.56 g/mol
• Exact Mass: 500.22
• IUPAC Name: 4-[4-amino-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid
• SMILES: COc1ccccc1C(=O)NCc1ccc(-c2nn(C3CCC(C(=O)O)CC3)c3ncnc(N)c23)cc1
• InChI: InChI=1S/C27H28N6O4/c1-37-21-5-3-2-4-20(21)26(34)29-14-16-6-8-17(9-7-16)23-22-24(28)30-15-31-25(22)33(32-23)19-12-10-18(11-13-19)27(35)36/h2-9,15,18-19H,10-14H2,1H3,(H,29,34)(H,35,36)(H2,28,30,31)
• InChIKey: SBAYNVDRRWGWPC-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 145.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.56
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[4-amino-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid (CID 126717838) is 4-[4-amino-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[4-amino-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[4-amino-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid is COc1ccccc1C(=O)NCc1ccc(-c2nn(C3CCC(C(=O)O)CC3)c3ncnc(N)c23)cc1.

What is the InChIKey of 4-[4-amino-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid?

The InChIKey is SBAYNVDRRWGWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O4/c1-37-21-5-3-2-4-20(21)26(34)29-14-16-6-8-17(9-7-16)23-22-24(28)30-15-31-25(22)33(32-23)19-12-10-18(11-13-19)27(35)36/h2-9,15,18-19H,10-14H2,1H3,(H,29,34)(H,35,36)(H2,28,30,31).

What are the key properties of 4-[4-amino-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid?

4-[4-amino-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid has a molecular weight of 500.56 g/mol, XLogP of 3.83, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-amino-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 126717838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).