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

C22H17F3N8O — CID 137356978

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

4-oxo-6-[(1S,2S)-2-pyrimidin-2-ylcyclobutyl]-1-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile (PubChem CID 137356978) has the molecular formula C22H17F3N8O and a molecular weight of 466.43 g/mol. Its IUPAC name is 4-oxo-6-[(1S,2S)-2-pyrimidin-2-ylcyclobutyl]-1-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-oxo-6-[(1S,2S)-2-pyrimidin-2-ylcyclobutyl]-1-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile
• PubChem CID: 137356978
• Molecular Formula: C22H17F3N8O
• Molecular Weight: 466.43 g/mol
• Exact Mass: 466.15
• IUPAC Name: 4-oxo-6-[(1S,2S)-2-pyrimidin-2-ylcyclobutyl]-1-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile
• SMILES: C[C@H](c1ccc(C(F)(F)F)nc1)n1nc(C#N)c2c(=O)[nH]c([C@H]3CC[C@@H]3c3ncccn3)nc21
• InChI: InChI=1S/C22H17F3N8O/c1-11(12-3-6-16(29-10-12)22(23,24)25)33-20-17(15(9-26)32-33)21(34)31-19(30-20)14-5-4-13(14)18-27-7-2-8-28-18/h2-3,6-8,10-11,13-14H,4-5H2,1H3,(H,30,31,34)/t11-,13+,14+/m1/s1
• InChIKey: AGJXXEHLPVMHRJ-XBFCOCLRSA-N
• XLogP: 3.47
• TPSA: 126.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.43
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-oxo-6-[(1S,2S)-2-pyrimidin-2-ylcyclobutyl]-1-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile (CID 137356978) is 4-oxo-6-[(1S,2S)-2-pyrimidin-2-ylcyclobutyl]-1-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile.

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

The canonical SMILES for 4-oxo-6-[(1S,2S)-2-pyrimidin-2-ylcyclobutyl]-1-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile is C[C@H](c1ccc(C(F)(F)F)nc1)n1nc(C#N)c2c(=O)[nH]c([C@H]3CC[C@@H]3c3ncccn3)nc21.

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

The InChIKey is AGJXXEHLPVMHRJ-XBFCOCLRSA-N. The full InChI is InChI=1S/C22H17F3N8O/c1-11(12-3-6-16(29-10-12)22(23,24)25)33-20-17(15(9-26)32-33)21(34)31-19(30-20)14-5-4-13(14)18-27-7-2-8-28-18/h2-3,6-8,10-11,13-14H,4-5H2,1H3,(H,30,31,34)/t11-,13+,14+/m1/s1.

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

4-oxo-6-[(1S,2S)-2-pyrimidin-2-ylcyclobutyl]-1-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile has a molecular weight of 466.43 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-oxo-6-[(1S,2S)-2-pyrimidin-2-ylcyclobutyl]-1-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile is sourced from PubChem (CID 137356978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).