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

C21H17FN8O — CID 137356923

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

1-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]-4-oxo-6-[(1R,2R)-2-pyrimidin-2-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile (PubChem CID 137356923) has the molecular formula C21H17FN8O and a molecular weight of 416.42 g/mol. Its IUPAC name is 1-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]-4-oxo-6-[(1R,2R)-2-pyrimidin-2-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]-4-oxo-6-[(1R,2R)-2-pyrimidin-2-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile
• PubChem CID: 137356923
• Molecular Formula: C21H17FN8O
• Molecular Weight: 416.42 g/mol
• Exact Mass: 416.15
• IUPAC Name: 1-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]-4-oxo-6-[(1R,2R)-2-pyrimidin-2-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile
• SMILES: C[C@@H](c1cncc(F)c1)n1nc(C#N)c2c(=O)[nH]c([C@@H]3CC[C@H]3c3ncccn3)nc21
• InChI: InChI=1S/C21H17FN8O/c1-11(12-7-13(22)10-24-9-12)30-20-17(16(8-23)29-30)21(31)28-19(27-20)15-4-3-14(15)18-25-5-2-6-26-18/h2,5-7,9-11,14-15H,3-4H2,1H3,(H,27,28,31)/t11-,14+,15+/m0/s1
• InChIKey: SLCWMIUYDJFWJQ-NILFDRSVSA-N
• XLogP: 2.59
• TPSA: 126.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.42
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]-4-oxo-6-[(1R,2R)-2-pyrimidin-2-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile (CID 137356923) is 1-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]-4-oxo-6-[(1R,2R)-2-pyrimidin-2-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile.

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

The canonical SMILES for 1-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]-4-oxo-6-[(1R,2R)-2-pyrimidin-2-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile is C[C@@H](c1cncc(F)c1)n1nc(C#N)c2c(=O)[nH]c([C@@H]3CC[C@H]3c3ncccn3)nc21.

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

The InChIKey is SLCWMIUYDJFWJQ-NILFDRSVSA-N. The full InChI is InChI=1S/C21H17FN8O/c1-11(12-7-13(22)10-24-9-12)30-20-17(16(8-23)29-30)21(31)28-19(27-20)15-4-3-14(15)18-25-5-2-6-26-18/h2,5-7,9-11,14-15H,3-4H2,1H3,(H,27,28,31)/t11-,14+,15+/m0/s1.

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

1-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]-4-oxo-6-[(1R,2R)-2-pyrimidin-2-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile has a molecular weight of 416.42 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]-4-oxo-6-[(1R,2R)-2-pyrimidin-2-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile is sourced from PubChem (CID 137356923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).