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

C25H19N5O2S — CID 20597647

IUPACN-(3-phenoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
SMILESO=C(Nc1cccc(Oc2ccccc2)c1)c1cccc(CSc2ncnc3[nH]ncc23)c1
InChIInChI=1S/C25H19N5O2S/c31-24(29-19-8-5-11-21(13-19)32-20-9-2-1-3-10-20)18-7-4-6-17(12-18)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)
InChIKeyXFPNXOQYCWHQPU-UHFFFAOYSA-N
MW453.53 g/mol
LogP5.69
Rot. Bonds7

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

N-(3-phenoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide (PubChem CID 20597647) has the molecular formula C25H19N5O2S and a molecular weight of 453.53 g/mol. Its IUPAC name is N-(3-phenoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-(3-phenoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
PubChem CID20597647
Molecular FormulaC25H19N5O2S
Molecular Weight453.53 g/mol
Exact Mass453.13
IUPAC NameN-(3-phenoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
SMILESO=C(Nc1cccc(Oc2ccccc2)c1)c1cccc(CSc2ncnc3[nH]ncc23)c1
InChIInChI=1S/C25H19N5O2S/c31-24(29-19-8-5-11-21(13-19)32-20-9-2-1-3-10-20)18-7-4-6-17(12-18)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)
InChIKeyXFPNXOQYCWHQPU-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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Related Compounds

Pyrazolopyrimidine derivative 56
CID 90725181
2-[(1-benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 2042966
2-(1-Benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanyl)-N-(3,4-dimethoxy-phenyl)-acetamide
CID 3937211
4-[(E)-[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]-N-(2-methylsulfonylethyl)benzamide
CID 9604963
N-(3-phenoxyphenyl)-2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)acetamide
CID 2422335
3-(4-(3-methoxyphenylamino)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)benzamide
CID 52950005
2-[(1-benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 665015
2-(1-Benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanyl)-N-(4-methoxy-phenyl)-acetamide
CID 2048059
N-[3-(1H-pyrazolo[3,4-d]pyrimidin-4-yloxy)phenyl]-4-(trifluoromethyl)benzamide
CID 71575326
2-(1-Benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanyl)-N-(3,5-dimethoxy-phenyl)-acetamide
CID 3832279
N-(2-(6-((2-((3-methoxyphenyl)amino)-2-oxoethyl)thio)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethyl)benzamide
CID 18562828
3-(4-(3-methoxyphenylamino)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)-N-methylbenzamide
CID 52948848

Frequently Asked Questions

What is the IUPAC name of N-(3-phenoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?
The IUPAC name of N-(3-phenoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide (CID 20597647) is N-(3-phenoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide.
What is the SMILES notation for N-(3-phenoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?
The canonical SMILES for N-(3-phenoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide is O=C(Nc1cccc(Oc2ccccc2)c1)c1cccc(CSc2ncnc3[nH]ncc23)c1.
What is the InChIKey of N-(3-phenoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?
The InChIKey is XFPNXOQYCWHQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5O2S/c31-24(29-19-8-5-11-21(13-19)32-20-9-2-1-3-10-20)18-7-4-6-17(12-18)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 N-(3-phenoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?
N-(3-phenoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)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 N-(3-phenoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide is sourced from PubChem (CID 20597647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).