6-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclobutyl]-4-oxo-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile

C23H19F3N8O — CID 137356544

About 6-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclobutyl]-4-oxo-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile

6-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclobutyl]-4-oxo-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile (PubChem CID 137356544) has the molecular formula C23H19F3N8O and a molecular weight of 480.45 g/mol. Its IUPAC name is 6-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclobutyl]-4-oxo-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclobutyl]-4-oxo-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile
• PubChem CID: 137356544
• Molecular Formula: C23H19F3N8O
• Molecular Weight: 480.45 g/mol
• Exact Mass: 480.16
• IUPAC Name: 6-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclobutyl]-4-oxo-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile
• SMILES: Cc1ccnc([C@H]2CC[C@@H]2c2nc3c(c(C#N)nn3C(C)c3ccc(C(F)(F)F)nc3)c(=O)[nH]2)n1
• InChI: InChI=1S/C23H19F3N8O/c1-11-7-8-28-19(30-11)14-4-5-15(14)20-31-21-18(22(35)32-20)16(9-27)33-34(21)12(2)13-3-6-17(29-10-13)23(24,25)26/h3,6-8,10,12,14-15H,4-5H2,1-2H3,(H,31,32,35)/t12?,14-,15-/m0/s1
• InChIKey: LNHVCZNICIGKBT-ZRNAQANOSA-N
• XLogP: 3.77
• TPSA: 126.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.45
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 6-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclobutyl]-4-oxo-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile (CID 137356544) is 6-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclobutyl]-4-oxo-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile.

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

The canonical SMILES for 6-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclobutyl]-4-oxo-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile is Cc1ccnc([C@H]2CC[C@@H]2c2nc3c(c(C#N)nn3C(C)c3ccc(C(F)(F)F)nc3)c(=O)[nH]2)n1.

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

The InChIKey is LNHVCZNICIGKBT-ZRNAQANOSA-N. The full InChI is InChI=1S/C23H19F3N8O/c1-11-7-8-28-19(30-11)14-4-5-15(14)20-31-21-18(22(35)32-20)16(9-27)33-34(21)12(2)13-3-6-17(29-10-13)23(24,25)26/h3,6-8,10,12,14-15H,4-5H2,1-2H3,(H,31,32,35)/t12?,14-,15-/m0/s1.

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

6-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclobutyl]-4-oxo-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile has a molecular weight of 480.45 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclobutyl]-4-oxo-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile is sourced from PubChem (CID 137356544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).