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

C22H24F2N8O — CID 156600363

IUPAC1-[1-[6-(difluoromethyl)-3-pyridinyl]ethyl]-4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile
SMILESCC(c1ccc(C(F)F)nc1)N1NC(C#N)C2C(=O)NC(C3CCC3c3ncccn3)NC21
InChIInChI=1S/C22H24F2N8O/c1-11(12-3-6-15(18(23)24)28-10-12)32-21-17(16(9-25)31-32)22(33)30-20(29-21)14-5-4-13(14)19-26-7-2-8-27-19/h2-3,6-8,10-11,13-14,16-18,20-21,29,31H,4-5H2,1H3,(H,30,33)
InChIKeyCEAWYQCDJPTRPX-UHFFFAOYSA-N
MW454.49 g/mol
LogP1.76
Rot. Bonds5

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

1-[1-[6-(difluoromethyl)-3-pyridinyl]ethyl]-4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile (PubChem CID 156600363) has the molecular formula C22H24F2N8O and a molecular weight of 454.49 g/mol. Its IUPAC name is 1-[1-[6-(difluoromethyl)-3-pyridinyl]ethyl]-4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name1-[1-[6-(difluoromethyl)-3-pyridinyl]ethyl]-4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile
PubChem CID156600363
Molecular FormulaC22H24F2N8O
Molecular Weight454.49 g/mol
Exact Mass454.20
IUPAC Name1-[1-[6-(difluoromethyl)-3-pyridinyl]ethyl]-4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile
SMILESCC(c1ccc(C(F)F)nc1)N1NC(C#N)C2C(=O)NC(C3CCC3c3ncccn3)NC21
InChIInChI=1S/C22H24F2N8O/c1-11(12-3-6-15(18(23)24)28-10-12)32-21-17(16(9-25)31-32)22(33)30-20(29-21)14-5-4-13(14)19-26-7-2-8-27-19/h2-3,6-8,10-11,13-14,16-18,20-21,29,31H,4-5H2,1H3,(H,30,33)
InChIKeyCEAWYQCDJPTRPX-UHFFFAOYSA-N
XLogP1.76
TPSA118.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[1-[6-(difluoromethyl)-3-pyridinyl]ethyl]-4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-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 1-[1-[6-(difluoromethyl)-3-pyridinyl]ethyl]-4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile?
The IUPAC name of 1-[1-[6-(difluoromethyl)-3-pyridinyl]ethyl]-4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile (CID 156600363) is 1-[1-[6-(difluoromethyl)-3-pyridinyl]ethyl]-4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile.
What is the SMILES notation for 1-[1-[6-(difluoromethyl)-3-pyridinyl]ethyl]-4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile?
The canonical SMILES for 1-[1-[6-(difluoromethyl)-3-pyridinyl]ethyl]-4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile is CC(c1ccc(C(F)F)nc1)N1NC(C#N)C2C(=O)NC(C3CCC3c3ncccn3)NC21.
What is the InChIKey of 1-[1-[6-(difluoromethyl)-3-pyridinyl]ethyl]-4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile?
The InChIKey is CEAWYQCDJPTRPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N8O/c1-11(12-3-6-15(18(23)24)28-10-12)32-21-17(16(9-25)31-32)22(33)30-20(29-21)14-5-4-13(14)19-26-7-2-8-27-19/h2-3,6-8,10-11,13-14,16-18,20-21,29,31H,4-5H2,1H3,(H,30,33).
What are the key properties of 1-[1-[6-(difluoromethyl)-3-pyridinyl]ethyl]-4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile?
1-[1-[6-(difluoromethyl)-3-pyridinyl]ethyl]-4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile has a molecular weight of 454.49 g/mol, XLogP of 1.76, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[6-(difluoromethyl)-3-pyridinyl]ethyl]-4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile is sourced from PubChem (CID 156600363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).