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

C22H23F3N8O — CID 156600350

IUPAC4-oxo-6-[(1S,2S)-2-pyrimidin-2-ylcyclobutyl]-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile
SMILESC[C@@H](c1ccc(C(F)(F)F)nc1)N1NC(C#N)C2C(=O)NC([C@H]3CC[C@@H]3c3ncccn3)NC21
InChIInChI=1S/C22H23F3N8O/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/h2-3,6-8,10-11,13-15,17,19-20,30,32H,4-5H2,1H3,(H,31,34)/t11-,13-,14-,15?,17?,19?,20?/m0/s1
InChIKeyHFGBDUFHIGGPDY-XWIYTXCSSA-N
MW472.48 g/mol
LogP1.85
Rot. Bonds4

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

4-oxo-6-[(1S,2S)-2-pyrimidin-2-ylcyclobutyl]-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 156600350) has the molecular formula C22H23F3N8O and a molecular weight of 472.48 g/mol. Its IUPAC name is 4-oxo-6-[(1S,2S)-2-pyrimidin-2-ylcyclobutyl]-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 Name4-oxo-6-[(1S,2S)-2-pyrimidin-2-ylcyclobutyl]-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile
PubChem CID156600350
Molecular FormulaC22H23F3N8O
Molecular Weight472.48 g/mol
Exact Mass472.19
IUPAC Name4-oxo-6-[(1S,2S)-2-pyrimidin-2-ylcyclobutyl]-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile
SMILESC[C@@H](c1ccc(C(F)(F)F)nc1)N1NC(C#N)C2C(=O)NC([C@H]3CC[C@@H]3c3ncccn3)NC21
InChIInChI=1S/C22H23F3N8O/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/h2-3,6-8,10-11,13-15,17,19-20,30,32H,4-5H2,1H3,(H,31,34)/t11-,13-,14-,15?,17?,19?,20?/m0/s1
InChIKeyHFGBDUFHIGGPDY-XWIYTXCSSA-N
XLogP1.85
TPSA118.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.48
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-oxo-6-[(1S,2S)-2-pyrimidin-2-ylcyclobutyl]-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-6-[(1S,2S)-2-pyrimidin-2-ylcyclobutyl]-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 4-oxo-6-[(1S,2S)-2-pyrimidin-2-ylcyclobutyl]-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile (CID 156600350) is 4-oxo-6-[(1S,2S)-2-pyrimidin-2-ylcyclobutyl]-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 4-oxo-6-[(1S,2S)-2-pyrimidin-2-ylcyclobutyl]-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 4-oxo-6-[(1S,2S)-2-pyrimidin-2-ylcyclobutyl]-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile is C[C@@H](c1ccc(C(F)(F)F)nc1)N1NC(C#N)C2C(=O)NC([C@H]3CC[C@@H]3c3ncccn3)NC21.
What is the InChIKey of 4-oxo-6-[(1S,2S)-2-pyrimidin-2-ylcyclobutyl]-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 HFGBDUFHIGGPDY-XWIYTXCSSA-N. The full InChI is InChI=1S/C22H23F3N8O/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/h2-3,6-8,10-11,13-15,17,19-20,30,32H,4-5H2,1H3,(H,31,34)/t11-,13-,14-,15?,17?,19?,20?/m0/s1.
What are the key properties of 4-oxo-6-[(1S,2S)-2-pyrimidin-2-ylcyclobutyl]-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile?
4-oxo-6-[(1S,2S)-2-pyrimidin-2-ylcyclobutyl]-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 472.48 g/mol, XLogP of 1.85, 4 rotatable bonds, 3 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-[(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 156600350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).