1-phenyl-6-[(5-phenyl-1,3-benzoxazol-2-yl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C25H17N5O2S — CID 146636630

IUPAC1-phenyl-6-[(5-phenyl-1,3-benzoxazol-2-yl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(SCc2nc3cc(-c4ccccc4)ccc3o2)nc2c1cnn2-c1ccccc1
InChIInChI=1S/C25H17N5O2S/c31-24-19-14-26-30(18-9-5-2-6-10-18)23(19)28-25(29-24)33-15-22-27-20-13-17(11-12-21(20)32-22)16-7-3-1-4-8-16/h1-14H,15H2,(H,28,29,31)
InChIKeyHEZSOHZGGVTWMU-UHFFFAOYSA-N
MW451.51 g/mol
LogP5.21
Rot. Bonds5

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

1-phenyl-6-[(5-phenyl-1,3-benzoxazol-2-yl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 146636630) has the molecular formula C25H17N5O2S and a molecular weight of 451.51 g/mol. Its IUPAC name is 1-phenyl-6-[(5-phenyl-1,3-benzoxazol-2-yl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-phenyl-6-[(5-phenyl-1,3-benzoxazol-2-yl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID146636630
Molecular FormulaC25H17N5O2S
Molecular Weight451.51 g/mol
Exact Mass451.11
IUPAC Name1-phenyl-6-[(5-phenyl-1,3-benzoxazol-2-yl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(SCc2nc3cc(-c4ccccc4)ccc3o2)nc2c1cnn2-c1ccccc1
InChIInChI=1S/C25H17N5O2S/c31-24-19-14-26-30(18-9-5-2-6-10-18)23(19)28-25(29-24)33-15-22-27-20-13-17(11-12-21(20)32-22)16-7-3-1-4-8-16/h1-14H,15H2,(H,28,29,31)
InChIKeyHEZSOHZGGVTWMU-UHFFFAOYSA-N
XLogP5.21
TPSA89.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.51
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-6-[(5-phenyl-1,3-benzoxazol-2-yl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-phenyl-6-[(5-phenyl-1,3-benzoxazol-2-yl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 146636630) is 1-phenyl-6-[(5-phenyl-1,3-benzoxazol-2-yl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-phenyl-6-[(5-phenyl-1,3-benzoxazol-2-yl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-phenyl-6-[(5-phenyl-1,3-benzoxazol-2-yl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is O=c1[nH]c(SCc2nc3cc(-c4ccccc4)ccc3o2)nc2c1cnn2-c1ccccc1.
What is the InChIKey of 1-phenyl-6-[(5-phenyl-1,3-benzoxazol-2-yl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is HEZSOHZGGVTWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N5O2S/c31-24-19-14-26-30(18-9-5-2-6-10-18)23(19)28-25(29-24)33-15-22-27-20-13-17(11-12-21(20)32-22)16-7-3-1-4-8-16/h1-14H,15H2,(H,28,29,31).
What are the key properties of 1-phenyl-6-[(5-phenyl-1,3-benzoxazol-2-yl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-phenyl-6-[(5-phenyl-1,3-benzoxazol-2-yl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 451.51 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-6-[(5-phenyl-1,3-benzoxazol-2-yl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 146636630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).