1-[1-(6-cyclopropyl-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

C24H28N8O — CID 156600365

IUPAC1-[1-(6-cyclopropyl-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(C2CC2)nc1)N1NC(C#N)C2C(=O)NC(C3CCC3c3ncccn3)NC21
InChIInChI=1S/C24H28N8O/c1-13(15-5-8-18(28-12-15)14-3-4-14)32-23-20(19(11-25)31-32)24(33)30-22(29-23)17-7-6-16(17)21-26-9-2-10-27-21/h2,5,8-10,12-14,16-17,19-20,22-23,29,31H,3-4,6-7H2,1H3,(H,30,33)
InChIKeyUVWAMOXMXBMBHJ-UHFFFAOYSA-N
MW444.54 g/mol
LogP1.70
Rot. Bonds5

About 1-[1-(6-cyclopropyl-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-cyclopropyl-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 156600365) has the molecular formula C24H28N8O and a molecular weight of 444.54 g/mol. Its IUPAC name is 1-[1-(6-cyclopropyl-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-cyclopropyl-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 CID156600365
Molecular FormulaC24H28N8O
Molecular Weight444.54 g/mol
Exact Mass444.24
IUPAC Name1-[1-(6-cyclopropyl-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(C2CC2)nc1)N1NC(C#N)C2C(=O)NC(C3CCC3c3ncccn3)NC21
InChIInChI=1S/C24H28N8O/c1-13(15-5-8-18(28-12-15)14-3-4-14)32-23-20(19(11-25)31-32)24(33)30-22(29-23)17-7-6-16(17)21-26-9-2-10-27-21/h2,5,8-10,12-14,16-17,19-20,22-23,29,31H,3-4,6-7H2,1H3,(H,30,33)
InChIKeyUVWAMOXMXBMBHJ-UHFFFAOYSA-N
XLogP1.70
TPSA118.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[1-(6-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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 156600365) is 1-[1-(6-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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(C2CC2)nc1)N1NC(C#N)C2C(=O)NC(C3CCC3c3ncccn3)NC21.
What is the InChIKey of 1-[1-(6-cyclopropyl-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 UVWAMOXMXBMBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8O/c1-13(15-5-8-18(28-12-15)14-3-4-14)32-23-20(19(11-25)31-32)24(33)30-22(29-23)17-7-6-16(17)21-26-9-2-10-27-21/h2,5,8-10,12-14,16-17,19-20,22-23,29,31H,3-4,6-7H2,1H3,(H,30,33).
What are the key properties of 1-[1-(6-cyclopropyl-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-cyclopropyl-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 444.54 g/mol, XLogP of 1.70, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(6-cyclopropyl-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 156600365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).