7a-methyl-1-[1-(1-methylpyrazol-4-yl)ethyl]-4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-3a,5-dihydropyrazolo[3,4-d]pyrimidine-3-carbonitrile

C21H23N9O — CID 163733096

About 7a-methyl-1-[1-(1-methylpyrazol-4-yl)ethyl]-4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-3a,5-dihydropyrazolo[3,4-d]pyrimidine-3-carbonitrile

7a-methyl-1-[1-(1-methylpyrazol-4-yl)ethyl]-4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-3a,5-dihydropyrazolo[3,4-d]pyrimidine-3-carbonitrile (PubChem CID 163733096) has the molecular formula C21H23N9O and a molecular weight of 417.48 g/mol. Its IUPAC name is 7a-methyl-1-[1-(1-methylpyrazol-4-yl)ethyl]-4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-3a,5-dihydropyrazolo[3,4-d]pyrimidine-3-carbonitrile.

Molecular Properties

• Compound Name: 7a-methyl-1-[1-(1-methylpyrazol-4-yl)ethyl]-4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-3a,5-dihydropyrazolo[3,4-d]pyrimidine-3-carbonitrile
• PubChem CID: 163733096
• Molecular Formula: C21H23N9O
• Molecular Weight: 417.48 g/mol
• Exact Mass: 417.20
• IUPAC Name: 7a-methyl-1-[1-(1-methylpyrazol-4-yl)ethyl]-4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-3a,5-dihydropyrazolo[3,4-d]pyrimidine-3-carbonitrile
• SMILES: CC(c1cnn(C)c1)N1N=C(C#N)C2C(=O)NC(C3CCC3c3ncccn3)=NC21C
• InChI: InChI=1S/C21H23N9O/c1-12(13-10-25-29(3)11-13)30-21(2)17(16(9-22)28-30)20(31)26-19(27-21)15-6-5-14(15)18-23-7-4-8-24-18/h4,7-8,10-12,14-15,17H,5-6H2,1-3H3,(H,26,27,31)
• InChIKey: LBHFUFMGFWGTBJ-UHFFFAOYSA-N
• XLogP: 1.52
• TPSA: 124.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.48
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7a-methyl-1-[1-(1-methylpyrazol-4-yl)ethyl]-4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-3a,5-dihydropyrazolo[3,4-d]pyrimidine-3-carbonitrile?

The IUPAC name of 7a-methyl-1-[1-(1-methylpyrazol-4-yl)ethyl]-4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-3a,5-dihydropyrazolo[3,4-d]pyrimidine-3-carbonitrile (CID 163733096) is 7a-methyl-1-[1-(1-methylpyrazol-4-yl)ethyl]-4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-3a,5-dihydropyrazolo[3,4-d]pyrimidine-3-carbonitrile.

What is the SMILES notation for 7a-methyl-1-[1-(1-methylpyrazol-4-yl)ethyl]-4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-3a,5-dihydropyrazolo[3,4-d]pyrimidine-3-carbonitrile?

The canonical SMILES for 7a-methyl-1-[1-(1-methylpyrazol-4-yl)ethyl]-4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-3a,5-dihydropyrazolo[3,4-d]pyrimidine-3-carbonitrile is CC(c1cnn(C)c1)N1N=C(C#N)C2C(=O)NC(C3CCC3c3ncccn3)=NC21C.

What is the InChIKey of 7a-methyl-1-[1-(1-methylpyrazol-4-yl)ethyl]-4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-3a,5-dihydropyrazolo[3,4-d]pyrimidine-3-carbonitrile?

The InChIKey is LBHFUFMGFWGTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N9O/c1-12(13-10-25-29(3)11-13)30-21(2)17(16(9-22)28-30)20(31)26-19(27-21)15-6-5-14(15)18-23-7-4-8-24-18/h4,7-8,10-12,14-15,17H,5-6H2,1-3H3,(H,26,27,31).

What are the key properties of 7a-methyl-1-[1-(1-methylpyrazol-4-yl)ethyl]-4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-3a,5-dihydropyrazolo[3,4-d]pyrimidine-3-carbonitrile?

7a-methyl-1-[1-(1-methylpyrazol-4-yl)ethyl]-4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-3a,5-dihydropyrazolo[3,4-d]pyrimidine-3-carbonitrile has a molecular weight of 417.48 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7a-methyl-1-[1-(1-methylpyrazol-4-yl)ethyl]-4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-3a,5-dihydropyrazolo[3,4-d]pyrimidine-3-carbonitrile is sourced from PubChem (CID 163733096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).