6-[2-(5-ethylpyrimidin-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

C24H27F3N8O — CID 156600368

IUPAC6-[2-(5-ethylpyrimidin-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
SMILESCCc1cnc(C2CCC2C2NC(=O)C3C(C#N)NN([C@@H](C)c4ccc(C(F)(F)F)nc4)C3N2)nc1
InChIInChI=1S/C24H27F3N8O/c1-3-13-9-30-20(31-10-13)15-5-6-16(15)21-32-22-19(23(36)33-21)17(8-28)34-35(22)12(2)14-4-7-18(29-11-14)24(25,26)27/h4,7,9-12,15-17,19,21-22,32,34H,3,5-6H2,1-2H3,(H,33,36)/t12-,15?,16?,17?,19?,21?,22?/m0/s1
InChIKeyJLOKQECCOVSHQG-BHMRMHSISA-N
MW500.53 g/mol
LogP2.41
Rot. Bonds5

About 6-[2-(5-ethylpyrimidin-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-ethylpyrimidin-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 156600368) has the molecular formula C24H27F3N8O and a molecular weight of 500.53 g/mol. Its IUPAC name is 6-[2-(5-ethylpyrimidin-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 Name6-[2-(5-ethylpyrimidin-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 CID156600368
Molecular FormulaC24H27F3N8O
Molecular Weight500.53 g/mol
Exact Mass500.23
IUPAC Name6-[2-(5-ethylpyrimidin-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
SMILESCCc1cnc(C2CCC2C2NC(=O)C3C(C#N)NN([C@@H](C)c4ccc(C(F)(F)F)nc4)C3N2)nc1
InChIInChI=1S/C24H27F3N8O/c1-3-13-9-30-20(31-10-13)15-5-6-16(15)21-32-22-19(23(36)33-21)17(8-28)34-35(22)12(2)14-4-7-18(29-11-14)24(25,26)27/h4,7,9-12,15-17,19,21-22,32,34H,3,5-6H2,1-2H3,(H,33,36)/t12-,15?,16?,17?,19?,21?,22?/m0/s1
InChIKeyJLOKQECCOVSHQG-BHMRMHSISA-N
XLogP2.41
TPSA118.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.53
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-[2-(5-ethylpyrimidin-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(5-ethylpyrimidin-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-ethylpyrimidin-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 156600368) is 6-[2-(5-ethylpyrimidin-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-ethylpyrimidin-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-ethylpyrimidin-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 CCc1cnc(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-ethylpyrimidin-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 JLOKQECCOVSHQG-BHMRMHSISA-N. The full InChI is InChI=1S/C24H27F3N8O/c1-3-13-9-30-20(31-10-13)15-5-6-16(15)21-32-22-19(23(36)33-21)17(8-28)34-35(22)12(2)14-4-7-18(29-11-14)24(25,26)27/h4,7,9-12,15-17,19,21-22,32,34H,3,5-6H2,1-2H3,(H,33,36)/t12-,15?,16?,17?,19?,21?,22?/m0/s1.
What are the key properties of 6-[2-(5-ethylpyrimidin-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-ethylpyrimidin-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 500.53 g/mol, XLogP of 2.41, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(5-ethylpyrimidin-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 156600368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).