6-[2-(5-methoxypyrimidin-2-yl)cyclobutyl]-4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile

C23H25F3N8O2 — CID 156600369

About 6-[2-(5-methoxypyrimidin-2-yl)cyclobutyl]-4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile

6-[2-(5-methoxypyrimidin-2-yl)cyclobutyl]-4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile (PubChem CID 156600369) has the molecular formula C23H25F3N8O2 and a molecular weight of 502.50 g/mol. Its IUPAC name is 6-[2-(5-methoxypyrimidin-2-yl)cyclobutyl]-4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[2-(5-methoxypyrimidin-2-yl)cyclobutyl]-4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile
• PubChem CID: 156600369
• Molecular Formula: C23H25F3N8O2
• Molecular Weight: 502.50 g/mol
• Exact Mass: 502.21
• IUPAC Name: 6-[2-(5-methoxypyrimidin-2-yl)cyclobutyl]-4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile
• SMILES: COc1cnc(C2CCC2C2NC(=O)C3C(C#N)NN([C@@H](C)c4ccc(C(F)(F)F)nc4)C3N2)nc1
• InChI: InChI=1S/C23H25F3N8O2/c1-11(12-3-6-17(28-8-12)23(24,25)26)34-21-18(16(7-27)33-34)22(35)32-20(31-21)15-5-4-14(15)19-29-9-13(36-2)10-30-19/h3,6,8-11,14-16,18,20-21,31,33H,4-5H2,1-2H3,(H,32,35)/t11-,14?,15?,16?,18?,20?,21?/m0/s1
• InChIKey: DNVUYIBTFODORR-GXHWOYRLSA-N
• XLogP: 1.85
• TPSA: 128.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.50
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[2-(5-methoxypyrimidin-2-yl)cyclobutyl]-4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile?

The IUPAC name of 6-[2-(5-methoxypyrimidin-2-yl)cyclobutyl]-4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile (CID 156600369) is 6-[2-(5-methoxypyrimidin-2-yl)cyclobutyl]-4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile.

What is the SMILES notation for 6-[2-(5-methoxypyrimidin-2-yl)cyclobutyl]-4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile?

The canonical SMILES for 6-[2-(5-methoxypyrimidin-2-yl)cyclobutyl]-4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile is COc1cnc(C2CCC2C2NC(=O)C3C(C#N)NN([C@@H](C)c4ccc(C(F)(F)F)nc4)C3N2)nc1.

What is the InChIKey of 6-[2-(5-methoxypyrimidin-2-yl)cyclobutyl]-4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile?

The InChIKey is DNVUYIBTFODORR-GXHWOYRLSA-N. The full InChI is InChI=1S/C23H25F3N8O2/c1-11(12-3-6-17(28-8-12)23(24,25)26)34-21-18(16(7-27)33-34)22(35)32-20(31-21)15-5-4-14(15)19-29-9-13(36-2)10-30-19/h3,6,8-11,14-16,18,20-21,31,33H,4-5H2,1-2H3,(H,32,35)/t11-,14?,15?,16?,18?,20?,21?/m0/s1.

What are the key properties of 6-[2-(5-methoxypyrimidin-2-yl)cyclobutyl]-4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile?

6-[2-(5-methoxypyrimidin-2-yl)cyclobutyl]-4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile has a molecular weight of 502.50 g/mol, XLogP of 1.85, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(5-methoxypyrimidin-2-yl)cyclobutyl]-4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile is sourced from PubChem (CID 156600369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).