4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-1-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile

C21H22F3N9O — CID 156600362

About 4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-1-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile

4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-1-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile (PubChem CID 156600362) has the molecular formula C21H22F3N9O and a molecular weight of 473.46 g/mol. Its IUPAC name is 4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-1-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-1-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile
• PubChem CID: 156600362
• Molecular Formula: C21H22F3N9O
• Molecular Weight: 473.46 g/mol
• Exact Mass: 473.19
• IUPAC Name: 4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-1-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile
• SMILES: CC(c1cnc(C(F)(F)F)nc1)N1NC(C#N)C2C(=O)NC(C3CCC3c3ncccn3)NC21
• InChI: InChI=1S/C21H22F3N9O/c1-10(11-8-28-20(29-9-11)21(22,23)24)33-18-15(14(7-25)32-33)19(34)31-17(30-18)13-4-3-12(13)16-26-5-2-6-27-16/h2,5-6,8-10,12-15,17-18,30,32H,3-4H2,1H3,(H,31,34)
• InChIKey: JSOKQKAENLQJFB-UHFFFAOYSA-N
• XLogP: 1.24
• TPSA: 131.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.46
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-1-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile (CID 156600362) is 4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-1-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile.

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

The canonical SMILES for 4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-1-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile is CC(c1cnc(C(F)(F)F)nc1)N1NC(C#N)C2C(=O)NC(C3CCC3c3ncccn3)NC21.

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

The InChIKey is JSOKQKAENLQJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N9O/c1-10(11-8-28-20(29-9-11)21(22,23)24)33-18-15(14(7-25)32-33)19(34)31-17(30-18)13-4-3-12(13)16-26-5-2-6-27-16/h2,5-6,8-10,12-15,17-18,30,32H,3-4H2,1H3,(H,31,34).

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

4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-1-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile has a molecular weight of 473.46 g/mol, XLogP of 1.24, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-1-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile is sourced from PubChem (CID 156600362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).