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

C23H24N8O — CID 156600355

IUPAC1-[1-(4-cyanophenyl)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#N)cc1)N1NC(C#N)C2C(=O)NC(C3CCC3c3ncccn3)NC21
InChIInChI=1S/C23H24N8O/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/h2-6,9-10,13,16-19,21-22,28,30H,7-8H2,1H3,(H,29,32)
InChIKeyKRZXPSIMVOQOHK-UHFFFAOYSA-N
MW428.50 g/mol
LogP1.30
Rot. Bonds4

About 1-[1-(4-cyanophenyl)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-(4-cyanophenyl)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 156600355) has the molecular formula C23H24N8O and a molecular weight of 428.50 g/mol. Its IUPAC name is 1-[1-(4-cyanophenyl)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-(4-cyanophenyl)ethyl]-4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile
PubChem CID156600355
Molecular FormulaC23H24N8O
Molecular Weight428.50 g/mol
Exact Mass428.21
IUPAC Name1-[1-(4-cyanophenyl)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#N)cc1)N1NC(C#N)C2C(=O)NC(C3CCC3c3ncccn3)NC21
InChIInChI=1S/C23H24N8O/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/h2-6,9-10,13,16-19,21-22,28,30H,7-8H2,1H3,(H,29,32)
InChIKeyKRZXPSIMVOQOHK-UHFFFAOYSA-N
XLogP1.30
TPSA129.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-cyanophenyl)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-(4-cyanophenyl)ethyl]-4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile (CID 156600355) is 1-[1-(4-cyanophenyl)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-(4-cyanophenyl)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-(4-cyanophenyl)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#N)cc1)N1NC(C#N)C2C(=O)NC(C3CCC3c3ncccn3)NC21.
What is the InChIKey of 1-[1-(4-cyanophenyl)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 KRZXPSIMVOQOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N8O/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/h2-6,9-10,13,16-19,21-22,28,30H,7-8H2,1H3,(H,29,32).
What are the key properties of 1-[1-(4-cyanophenyl)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-(4-cyanophenyl)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 428.50 g/mol, XLogP of 1.30, 4 rotatable bonds, 3 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)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile is sourced from PubChem (CID 156600355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).