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

C25H19N5O2S — CID 20597717

IUPACN-(4-phenoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
SMILESO=C(Nc1ccc(Oc2ccccc2)cc1)c1cccc(CSc2ncnc3[nH]ncc23)c1
InChIInChI=1S/C25H19N5O2S/c31-24(29-19-9-11-21(12-10-19)32-20-7-2-1-3-8-20)18-6-4-5-17(13-18)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)
InChIKeyPLNDPAIGYPDHIR-UHFFFAOYSA-N
MW453.53 g/mol
LogP5.69
Rot. Bonds7

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

N-(4-phenoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide (PubChem CID 20597717) has the molecular formula C25H19N5O2S and a molecular weight of 453.53 g/mol. Its IUPAC name is N-(4-phenoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-(4-phenoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
PubChem CID20597717
Molecular FormulaC25H19N5O2S
Molecular Weight453.53 g/mol
Exact Mass453.13
IUPAC NameN-(4-phenoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
SMILESO=C(Nc1ccc(Oc2ccccc2)cc1)c1cccc(CSc2ncnc3[nH]ncc23)c1
InChIInChI=1S/C25H19N5O2S/c31-24(29-19-9-11-21(12-10-19)32-20-7-2-1-3-8-20)18-6-4-5-17(13-18)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)
InChIKeyPLNDPAIGYPDHIR-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 N-(4-phenoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?
The IUPAC name of N-(4-phenoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide (CID 20597717) is N-(4-phenoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide.
What is the SMILES notation for N-(4-phenoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?
The canonical SMILES for N-(4-phenoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide is O=C(Nc1ccc(Oc2ccccc2)cc1)c1cccc(CSc2ncnc3[nH]ncc23)c1.
What is the InChIKey of N-(4-phenoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?
The InChIKey is PLNDPAIGYPDHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5O2S/c31-24(29-19-9-11-21(12-10-19)32-20-7-2-1-3-8-20)18-6-4-5-17(13-18)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-(4-phenoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?
N-(4-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-(4-phenoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide is sourced from PubChem (CID 20597717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).