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

C25H19N5O2S — CID 20597435

IUPAC3-phenoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide
SMILESO=C(Nc1cccc(CSc2ncnc3[nH]ncc23)c1)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C25H19N5O2S/c31-24(18-7-5-11-21(13-18)32-20-9-2-1-3-10-20)29-19-8-4-6-17(12-19)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)
InChIKeyDQBWXTAAFGTOEK-UHFFFAOYSA-N
MW453.53 g/mol
LogP5.69
Rot. Bonds7

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

3-phenoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide (PubChem CID 20597435) has the molecular formula C25H19N5O2S and a molecular weight of 453.53 g/mol. Its IUPAC name is 3-phenoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-phenoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide
PubChem CID20597435
Molecular FormulaC25H19N5O2S
Molecular Weight453.53 g/mol
Exact Mass453.13
IUPAC Name3-phenoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide
SMILESO=C(Nc1cccc(CSc2ncnc3[nH]ncc23)c1)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C25H19N5O2S/c31-24(18-7-5-11-21(13-18)32-20-9-2-1-3-10-20)29-19-8-4-6-17(12-19)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)
InChIKeyDQBWXTAAFGTOEK-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

N-(4-methoxyphenyl)-2-{[1-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]sulfanyl}acetamide
CID 993512
N-(3-phenoxyphenyl)-2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)acetamide
CID 2422335
N-(4-methoxyphenyl)-2-(1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanyl)acetamide
CID 2475269
2-(1-Benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanyl)-N-(4-methoxy-phenyl)-acetamide
CID 2048059
3-methoxy-N-(3-(2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)benzamide
CID 46883709
3-(1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanylmethyl)-N-[3-(trifluoromethoxy)phenyl]benzamide
CID 10138458
N-[3-methoxy-5-(trifluoromethyl)phenyl]-3-(1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
CID 18007693
3-(1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanylmethyl)-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 18007745
1-[3-(1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 20597196
2,2-difluoro-N-[3-(1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 20597236
3-fluoro-4-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide
CID 20597421
N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-3-(1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
CID 20597554

Frequently Asked Questions

What is the IUPAC name of 3-phenoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide?
The IUPAC name of 3-phenoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide (CID 20597435) is 3-phenoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide.
What is the SMILES notation for 3-phenoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide?
The canonical SMILES for 3-phenoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide is O=C(Nc1cccc(CSc2ncnc3[nH]ncc23)c1)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of 3-phenoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide?
The InChIKey is DQBWXTAAFGTOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5O2S/c31-24(18-7-5-11-21(13-18)32-20-9-2-1-3-10-20)29-19-8-4-6-17(12-19)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 3-phenoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide?
3-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 3-phenoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide is sourced from PubChem (CID 20597435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).