6-[2-(5-fluoro-2-pyridinyl)butylamino]-4-oxo-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile

C23H20F4N8O — CID 170326023

About 6-[2-(5-fluoro-2-pyridinyl)butylamino]-4-oxo-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile

6-[2-(5-fluoro-2-pyridinyl)butylamino]-4-oxo-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile (PubChem CID 170326023) has the molecular formula C23H20F4N8O and a molecular weight of 500.46 g/mol. Its IUPAC name is 6-[2-(5-fluoro-2-pyridinyl)butylamino]-4-oxo-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[2-(5-fluoro-2-pyridinyl)butylamino]-4-oxo-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile
• PubChem CID: 170326023
• Molecular Formula: C23H20F4N8O
• Molecular Weight: 500.46 g/mol
• Exact Mass: 500.17
• IUPAC Name: 6-[2-(5-fluoro-2-pyridinyl)butylamino]-4-oxo-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile
• SMILES: CCC(CNc1nc2c(c(C#N)nn2C(C)c2ccc(C(F)(F)F)nc2)c(=O)[nH]1)c1ccc(F)cn1
• InChI: InChI=1S/C23H20F4N8O/c1-3-13(16-6-5-15(24)11-29-16)9-31-22-32-20-19(21(36)33-22)17(8-28)34-35(20)12(2)14-4-7-18(30-10-14)23(25,26)27/h4-7,10-13H,3,9H2,1-2H3,(H2,31,32,33,36)
• InChIKey: RORZKEJLYNRFHH-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 125.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.46
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 6-[2-(5-fluoro-2-pyridinyl)butylamino]-4-oxo-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile (CID 170326023) is 6-[2-(5-fluoro-2-pyridinyl)butylamino]-4-oxo-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile.

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

The canonical SMILES for 6-[2-(5-fluoro-2-pyridinyl)butylamino]-4-oxo-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile is CCC(CNc1nc2c(c(C#N)nn2C(C)c2ccc(C(F)(F)F)nc2)c(=O)[nH]1)c1ccc(F)cn1.

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

The InChIKey is RORZKEJLYNRFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F4N8O/c1-3-13(16-6-5-15(24)11-29-16)9-31-22-32-20-19(21(36)33-22)17(8-28)34-35(20)12(2)14-4-7-18(30-10-14)23(25,26)27/h4-7,10-13H,3,9H2,1-2H3,(H2,31,32,33,36).

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

6-[2-(5-fluoro-2-pyridinyl)butylamino]-4-oxo-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile has a molecular weight of 500.46 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(5-fluoro-2-pyridinyl)butylamino]-4-oxo-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile is sourced from PubChem (CID 170326023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).