4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile

C23H18F3N7O — CID 137356937

About 4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile

4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile (PubChem CID 137356937) has the molecular formula C23H18F3N7O and a molecular weight of 465.44 g/mol. Its IUPAC name is 4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile
• PubChem CID: 137356937
• Molecular Formula: C23H18F3N7O
• Molecular Weight: 465.44 g/mol
• Exact Mass: 465.15
• IUPAC Name: 4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile
• SMILES: C[C@@H](c1ccc(C(F)(F)F)cc1)n1nc(C#N)c2c(=O)[nH]c(C3CCC3c3ncccn3)nc21
• InChI: InChI=1S/C23H18F3N7O/c1-12(13-3-5-14(6-4-13)23(24,25)26)33-21-18(17(11-27)32-33)22(34)31-20(30-21)16-8-7-15(16)19-28-9-2-10-29-19/h2-6,9-10,12,15-16H,7-8H2,1H3,(H,30,31,34)/t12-,15?,16?/m0/s1
• InChIKey: BKGRGWITJPSOOJ-JQRITLKVSA-N
• XLogP: 4.07
• TPSA: 113.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.44
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile (CID 137356937) is 4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile.

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

The canonical SMILES for 4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile is C[C@@H](c1ccc(C(F)(F)F)cc1)n1nc(C#N)c2c(=O)[nH]c(C3CCC3c3ncccn3)nc21.

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

The InChIKey is BKGRGWITJPSOOJ-JQRITLKVSA-N. The full InChI is InChI=1S/C23H18F3N7O/c1-12(13-3-5-14(6-4-13)23(24,25)26)33-21-18(17(11-27)32-33)22(34)31-20(30-21)16-8-7-15(16)19-28-9-2-10-29-19/h2-6,9-10,12,15-16H,7-8H2,1H3,(H,30,31,34)/t12-,15?,16?/m0/s1.

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

4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile has a molecular weight of 465.44 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile is sourced from PubChem (CID 137356937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).