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

C25H19N5OS — CID 20597649

IUPACN-(3-phenylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
SMILESO=C(Nc1cccc(-c2ccccc2)c1)c1cccc(CSc2ncnc3[nH]ncc23)c1
InChIInChI=1S/C25H19N5OS/c31-24(29-21-11-5-9-19(13-21)18-7-2-1-3-8-18)20-10-4-6-17(12-20)15-32-25-22-14-28-30-23(22)26-16-27-25/h1-14,16H,15H2,(H,29,31)(H,26,27,28,30)
InChIKeyCWURZEUJNFLSFM-UHFFFAOYSA-N
MW437.53 g/mol
LogP5.56
Rot. Bonds6

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

N-(3-phenylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide (PubChem CID 20597649) has the molecular formula C25H19N5OS and a molecular weight of 437.53 g/mol. Its IUPAC name is N-(3-phenylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-(3-phenylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
PubChem CID20597649
Molecular FormulaC25H19N5OS
Molecular Weight437.53 g/mol
Exact Mass437.13
IUPAC NameN-(3-phenylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
SMILESO=C(Nc1cccc(-c2ccccc2)c1)c1cccc(CSc2ncnc3[nH]ncc23)c1
InChIInChI=1S/C25H19N5OS/c31-24(29-21-11-5-9-19(13-21)18-7-2-1-3-8-18)20-10-4-6-17(12-20)15-32-25-22-14-28-30-23(22)26-16-27-25/h1-14,16H,15H2,(H,29,31)(H,26,27,28,30)
InChIKeyCWURZEUJNFLSFM-UHFFFAOYSA-N
XLogP5.56
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.53
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-propan-2-ylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
CID 10201187
3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide
CID 20597669
3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-quinolin-6-ylbenzamide
CID 10223398
N-(4-propylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
CID 20597722
N-isoquinolin-5-yl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
CID 20597729
6-oxo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-pyridine-2-carboxamide
CID 20597525
2,5-dimethyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-pyrrole-3-carboxamide
CID 20597257
1-(4-methylsulfanylphenyl)-3-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]urea
CID 20597204
N-[4-[(2-phenylpyrazol-3-yl)sulfamoyl]phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
CID 20597658
2,3-dimethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide
CID 20597246
(2R)-2-hydroxy-3-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]butanamide
CID 59101461
N-(3-phenylphenyl)-3-(pyrazin-2-ylsulfanylmethyl)benzamide
CID 20597650

Frequently Asked Questions

What is the IUPAC name of N-(3-phenylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?
The IUPAC name of N-(3-phenylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide (CID 20597649) is N-(3-phenylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide.
What is the SMILES notation for N-(3-phenylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?
The canonical SMILES for N-(3-phenylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide is O=C(Nc1cccc(-c2ccccc2)c1)c1cccc(CSc2ncnc3[nH]ncc23)c1.
What is the InChIKey of N-(3-phenylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?
The InChIKey is CWURZEUJNFLSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5OS/c31-24(29-21-11-5-9-19(13-21)18-7-2-1-3-8-18)20-10-4-6-17(12-20)15-32-25-22-14-28-30-23(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-phenylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?
N-(3-phenylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide has a molecular weight of 437.53 g/mol, XLogP of 5.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-phenylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide is sourced from PubChem (CID 20597649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).