1-[1-(4-cyanophenyl)ethyl]-4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile

C23H18N8O — CID 137357016

IUPAC1-[1-(4-cyanophenyl)ethyl]-4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile
SMILESCC(c1ccc(C#N)cc1)n1nc(C#N)c2c(=O)[nH]c(C3CCC3c3ncccn3)nc21
InChIInChI=1S/C23H18N8O/c1-13(15-5-3-14(11-24)4-6-15)31-22-19(18(12-25)30-31)23(32)29-21(28-22)17-8-7-16(17)20-26-9-2-10-27-20/h2-6,9-10,13,16-17H,7-8H2,1H3,(H,28,29,32)
InChIKeyDCEDXXOLOACMFX-UHFFFAOYSA-N
MW422.45 g/mol
LogP2.92
Rot. Bonds4

About 1-[1-(4-cyanophenyl)ethyl]-4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile

1-[1-(4-cyanophenyl)ethyl]-4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile (PubChem CID 137357016) has the molecular formula C23H18N8O and a molecular weight of 422.45 g/mol. Its IUPAC name is 1-[1-(4-cyanophenyl)ethyl]-4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name1-[1-(4-cyanophenyl)ethyl]-4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile
PubChem CID137357016
Molecular FormulaC23H18N8O
Molecular Weight422.45 g/mol
Exact Mass422.16
IUPAC Name1-[1-(4-cyanophenyl)ethyl]-4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile
SMILESCC(c1ccc(C#N)cc1)n1nc(C#N)c2c(=O)[nH]c(C3CCC3c3ncccn3)nc21
InChIInChI=1S/C23H18N8O/c1-13(15-5-3-14(11-24)4-6-15)31-22-19(18(12-25)30-31)23(32)29-21(28-22)17-8-7-16(17)20-26-9-2-10-27-20/h2-6,9-10,13,16-17H,7-8H2,1H3,(H,28,29,32)
InChIKeyDCEDXXOLOACMFX-UHFFFAOYSA-N
XLogP2.92
TPSA136.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile
CID 137356937
1-[(1R)-1-[6-(difluoromethyl)-3-pyridinyl]ethyl]-4-oxo-6-[(1R,2R)-2-pyrimidin-2-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile
CID 137356799
1-[1-[6-(difluoromethyl)-3-pyridinyl]ethyl]-4-oxo-6-[(1S,2S)-2-pyrimidin-2-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile
CID 137356911
4-oxo-6-[(1S,2S)-2-pyrimidin-2-ylcyclobutyl]-1-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile
CID 137356978
1-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]-4-oxo-6-[(1R,2R)-2-pyrimidin-2-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile
CID 137356923
1-[(1R)-1-(6-cyclopropyl-3-pyridinyl)ethyl]-6-[(1S,2S)-2-(5-fluoropyrimidin-2-yl)cyclobutyl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile
CID 137356954
6-[2-(5-fluoropyrimidin-2-yl)cyclobutyl]-4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile
CID 137356847
6-[(1R,2R)-2-(5-chloropyrimidin-2-yl)cyclobutyl]-4-oxo-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile
CID 137356553
6-[(1S,2S)-2-(5-fluoropyrimidin-2-yl)cyclobutyl]-4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile
CID 137356963
6-[(1S,2S)-2-(5-ethynylpyrimidin-2-yl)cyclobutyl]-4-oxo-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile
CID 137356234
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
6-[(1R,2R)-2-(5-ethylpyrimidin-2-yl)cyclobutyl]-4-oxo-1-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile
CID 137356875

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-cyanophenyl)ethyl]-4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile?
The IUPAC name of 1-[1-(4-cyanophenyl)ethyl]-4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile (CID 137357016) is 1-[1-(4-cyanophenyl)ethyl]-4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile.
What is the SMILES notation for 1-[1-(4-cyanophenyl)ethyl]-4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile?
The canonical SMILES for 1-[1-(4-cyanophenyl)ethyl]-4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile is CC(c1ccc(C#N)cc1)n1nc(C#N)c2c(=O)[nH]c(C3CCC3c3ncccn3)nc21.
What is the InChIKey of 1-[1-(4-cyanophenyl)ethyl]-4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile?
The InChIKey is DCEDXXOLOACMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N8O/c1-13(15-5-3-14(11-24)4-6-15)31-22-19(18(12-25)30-31)23(32)29-21(28-22)17-8-7-16(17)20-26-9-2-10-27-20/h2-6,9-10,13,16-17H,7-8H2,1H3,(H,28,29,32).
What are the key properties of 1-[1-(4-cyanophenyl)ethyl]-4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile?
1-[1-(4-cyanophenyl)ethyl]-4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile has a molecular weight of 422.45 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-cyanophenyl)ethyl]-4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile is sourced from PubChem (CID 137357016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).