1-[1-(5-fluoro-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

C21H23FN8O — CID 156600370

IUPAC1-[1-(5-fluoro-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(c1cncc(F)c1)N1NC(C#N)C2C(=O)NC(C3CCC3c3ncccn3)NC21
InChIInChI=1S/C21H23FN8O/c1-11(12-7-13(22)10-24-9-12)30-20-17(16(8-23)29-30)21(31)28-19(27-20)15-4-3-14(15)18-25-5-2-6-26-18/h2,5-7,9-11,14-17,19-20,27,29H,3-4H2,1H3,(H,28,31)
InChIKeyUMRPDCYXVQCVJN-UHFFFAOYSA-N
MW422.47 g/mol
LogP0.97
Rot. Bonds4

About 1-[1-(5-fluoro-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-(5-fluoro-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 156600370) has the molecular formula C21H23FN8O and a molecular weight of 422.47 g/mol. Its IUPAC name is 1-[1-(5-fluoro-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-(5-fluoro-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 CID156600370
Molecular FormulaC21H23FN8O
Molecular Weight422.47 g/mol
Exact Mass422.20
IUPAC Name1-[1-(5-fluoro-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(c1cncc(F)c1)N1NC(C#N)C2C(=O)NC(C3CCC3c3ncccn3)NC21
InChIInChI=1S/C21H23FN8O/c1-11(12-7-13(22)10-24-9-12)30-20-17(16(8-23)29-30)21(31)28-19(27-20)15-4-3-14(15)18-25-5-2-6-26-18/h2,5-7,9-11,14-17,19-20,27,29H,3-4H2,1H3,(H,28,31)
InChIKeyUMRPDCYXVQCVJN-UHFFFAOYSA-N
XLogP0.97
TPSA118.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-fluoro-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-(5-fluoro-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 156600370) is 1-[1-(5-fluoro-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-(5-fluoro-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-(5-fluoro-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(c1cncc(F)c1)N1NC(C#N)C2C(=O)NC(C3CCC3c3ncccn3)NC21.
What is the InChIKey of 1-[1-(5-fluoro-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 UMRPDCYXVQCVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN8O/c1-11(12-7-13(22)10-24-9-12)30-20-17(16(8-23)29-30)21(31)28-19(27-20)15-4-3-14(15)18-25-5-2-6-26-18/h2,5-7,9-11,14-17,19-20,27,29H,3-4H2,1H3,(H,28,31).
What are the key properties of 1-[1-(5-fluoro-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-(5-fluoro-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 422.47 g/mol, XLogP of 0.97, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-fluoro-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 156600370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).