1-cyclohexyl-6-[1-(5-phenyl-1H-1,2,4-triazol-3-yl)azetidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C22H24N8O — CID 135867297

IUPAC1-cyclohexyl-6-[1-(5-phenyl-1H-1,2,4-triazol-3-yl)azetidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(C2CN(c3n[nH]c(-c4ccccc4)n3)C2)nc2c1cnn2C1CCCCC1
InChIInChI=1S/C22H24N8O/c31-21-17-11-23-30(16-9-5-2-6-10-16)20(17)24-18(25-21)15-12-29(13-15)22-26-19(27-28-22)14-7-3-1-4-8-14/h1,3-4,7-8,11,15-16H,2,5-6,9-10,12-13H2,(H,24,25,31)(H,26,27,28)
InChIKeyWODJAORKQLRBMO-UHFFFAOYSA-N
MW416.49 g/mol
LogP3.01
Rot. Bonds4

About 1-cyclohexyl-6-[1-(5-phenyl-1H-1,2,4-triazol-3-yl)azetidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-cyclohexyl-6-[1-(5-phenyl-1H-1,2,4-triazol-3-yl)azetidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135867297) has the molecular formula C22H24N8O and a molecular weight of 416.49 g/mol. Its IUPAC name is 1-cyclohexyl-6-[1-(5-phenyl-1H-1,2,4-triazol-3-yl)azetidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-cyclohexyl-6-[1-(5-phenyl-1H-1,2,4-triazol-3-yl)azetidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135867297
Molecular FormulaC22H24N8O
Molecular Weight416.49 g/mol
Exact Mass416.21
IUPAC Name1-cyclohexyl-6-[1-(5-phenyl-1H-1,2,4-triazol-3-yl)azetidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(C2CN(c3n[nH]c(-c4ccccc4)n3)C2)nc2c1cnn2C1CCCCC1
InChIInChI=1S/C22H24N8O/c31-21-17-11-23-30(16-9-5-2-6-10-16)20(17)24-18(25-21)15-12-29(13-15)22-26-19(27-28-22)14-7-3-1-4-8-14/h1,3-4,7-8,11,15-16H,2,5-6,9-10,12-13H2,(H,24,25,31)(H,26,27,28)
InChIKeyWODJAORKQLRBMO-UHFFFAOYSA-N
XLogP3.01
TPSA108.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-6-[1-(5-phenyl-1H-1,2,4-triazol-3-yl)azetidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-cyclohexyl-6-[1-(5-phenyl-1H-1,2,4-triazol-3-yl)azetidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135867297) is 1-cyclohexyl-6-[1-(5-phenyl-1H-1,2,4-triazol-3-yl)azetidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-cyclohexyl-6-[1-(5-phenyl-1H-1,2,4-triazol-3-yl)azetidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-cyclohexyl-6-[1-(5-phenyl-1H-1,2,4-triazol-3-yl)azetidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is O=c1[nH]c(C2CN(c3n[nH]c(-c4ccccc4)n3)C2)nc2c1cnn2C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-6-[1-(5-phenyl-1H-1,2,4-triazol-3-yl)azetidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is WODJAORKQLRBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8O/c31-21-17-11-23-30(16-9-5-2-6-10-16)20(17)24-18(25-21)15-12-29(13-15)22-26-19(27-28-22)14-7-3-1-4-8-14/h1,3-4,7-8,11,15-16H,2,5-6,9-10,12-13H2,(H,24,25,31)(H,26,27,28).
What are the key properties of 1-cyclohexyl-6-[1-(5-phenyl-1H-1,2,4-triazol-3-yl)azetidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-cyclohexyl-6-[1-(5-phenyl-1H-1,2,4-triazol-3-yl)azetidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 416.49 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-6-[1-(5-phenyl-1H-1,2,4-triazol-3-yl)azetidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135867297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).