N-[2-[1-(3,4-dimethylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(3-methoxyphenoxy)acetamide

C26H31N7O4 — CID 74533142

About N-[2-[1-(3,4-dimethylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(3-methoxyphenoxy)acetamide

N-[2-[1-(3,4-dimethylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(3-methoxyphenoxy)acetamide (PubChem CID 74533142) has the molecular formula C26H31N7O4 and a molecular weight of 505.58 g/mol. Its IUPAC name is N-[2-[1-(3,4-dimethylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(3-methoxyphenoxy)acetamide.

Molecular Properties

• Compound Name: N-[2-[1-(3,4-dimethylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(3-methoxyphenoxy)acetamide
• PubChem CID: 74533142
• Molecular Formula: C26H31N7O4
• Molecular Weight: 505.58 g/mol
• Exact Mass: 505.24
• IUPAC Name: N-[2-[1-(3,4-dimethylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(3-methoxyphenoxy)acetamide
• SMILES: COc1cccc(OCC(=O)Nc2cc(C)nn2C2NC(=O)C3CNN(c4ccc(C)c(C)c4)C3N2)c1
• InChI: InChI=1S/C26H31N7O4/c1-15-8-9-18(10-16(15)2)32-24-21(13-27-32)25(35)30-26(29-24)33-22(11-17(3)31-33)28-23(34)14-37-20-7-5-6-19(12-20)36-4/h5-12,21,24,26-27,29H,13-14H2,1-4H3,(H,28,34)(H,30,35)
• InChIKey: GEKWOABCAMWDST-UHFFFAOYSA-N
• XLogP: 1.98
• TPSA: 121.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.58
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(3,4-dimethylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(3-methoxyphenoxy)acetamide?

The IUPAC name of N-[2-[1-(3,4-dimethylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(3-methoxyphenoxy)acetamide (CID 74533142) is N-[2-[1-(3,4-dimethylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(3-methoxyphenoxy)acetamide.

What is the SMILES notation for N-[2-[1-(3,4-dimethylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(3-methoxyphenoxy)acetamide?

The canonical SMILES for N-[2-[1-(3,4-dimethylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(3-methoxyphenoxy)acetamide is COc1cccc(OCC(=O)Nc2cc(C)nn2C2NC(=O)C3CNN(c4ccc(C)c(C)c4)C3N2)c1.

What is the InChIKey of N-[2-[1-(3,4-dimethylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(3-methoxyphenoxy)acetamide?

The InChIKey is GEKWOABCAMWDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O4/c1-15-8-9-18(10-16(15)2)32-24-21(13-27-32)25(35)30-26(29-24)33-22(11-17(3)31-33)28-23(34)14-37-20-7-5-6-19(12-20)36-4/h5-12,21,24,26-27,29H,13-14H2,1-4H3,(H,28,34)(H,30,35).

What are the key properties of N-[2-[1-(3,4-dimethylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(3-methoxyphenoxy)acetamide?

N-[2-[1-(3,4-dimethylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(3-methoxyphenoxy)acetamide has a molecular weight of 505.58 g/mol, XLogP of 1.98, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1-(3,4-dimethylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(3-methoxyphenoxy)acetamide is sourced from PubChem (CID 74533142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).