4-phenoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide

C25H19N5O2S — CID 10226047

IUPAC4-phenoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide
SMILESO=C(Nc1cccc(CSc2ncnc3[nH]ncc23)c1)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C25H19N5O2S/c31-24(18-9-11-21(12-10-18)32-20-7-2-1-3-8-20)29-19-6-4-5-17(13-19)15-33-25-22-14-28-30-23(22)26-16-27-25/h1-14,16H,15H2,(H,29,31)(H,26,27,28,30)
InChIKeyXTJFBQPKYGTEBU-UHFFFAOYSA-N
MW453.53 g/mol
LogP5.69
Rot. Bonds7

About 4-phenoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide

4-phenoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide (PubChem CID 10226047) has the molecular formula C25H19N5O2S and a molecular weight of 453.53 g/mol. Its IUPAC name is 4-phenoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-phenoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide
PubChem CID10226047
Molecular FormulaC25H19N5O2S
Molecular Weight453.53 g/mol
Exact Mass453.13
IUPAC Name4-phenoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide
SMILESO=C(Nc1cccc(CSc2ncnc3[nH]ncc23)c1)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C25H19N5O2S/c31-24(18-9-11-21(12-10-18)32-20-7-2-1-3-8-20)29-19-6-4-5-17(13-19)15-33-25-22-14-28-30-23(22)26-16-27-25/h1-14,16H,15H2,(H,29,31)(H,26,27,28,30)
InChIKeyXTJFBQPKYGTEBU-UHFFFAOYSA-N
XLogP5.69
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.53
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-phenoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide?
The IUPAC name of 4-phenoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide (CID 10226047) is 4-phenoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide.
What is the SMILES notation for 4-phenoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide?
The canonical SMILES for 4-phenoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide is O=C(Nc1cccc(CSc2ncnc3[nH]ncc23)c1)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 4-phenoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide?
The InChIKey is XTJFBQPKYGTEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5O2S/c31-24(18-9-11-21(12-10-18)32-20-7-2-1-3-8-20)29-19-6-4-5-17(13-19)15-33-25-22-14-28-30-23(22)26-16-27-25/h1-14,16H,15H2,(H,29,31)(H,26,27,28,30).
What are the key properties of 4-phenoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide?
4-phenoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide has a molecular weight of 453.53 g/mol, XLogP of 5.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide is sourced from PubChem (CID 10226047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).