N-phenyl-3-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzamide

C25H19N5OS — CID 55861691

IUPACN-phenyl-3-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzamide
SMILESO=C(Nc1ccccc1)c1cccc(CSc2ncnc3c2cnn3-c2ccccc2)c1
InChIInChI=1S/C25H19N5OS/c31-24(29-20-10-3-1-4-11-20)19-9-7-8-18(14-19)16-32-25-22-15-28-30(23(22)26-17-27-25)21-12-5-2-6-13-21/h1-15,17H,16H2,(H,29,31)
InChIKeyOEFQLOXQLFNHFE-UHFFFAOYSA-N
MW437.53 g/mol
LogP5.36
Rot. Bonds6

About N-phenyl-3-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzamide

N-phenyl-3-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzamide (PubChem CID 55861691) has the molecular formula C25H19N5OS and a molecular weight of 437.53 g/mol. Its IUPAC name is N-phenyl-3-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-phenyl-3-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzamide
PubChem CID55861691
Molecular FormulaC25H19N5OS
Molecular Weight437.53 g/mol
Exact Mass437.13
IUPAC NameN-phenyl-3-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzamide
SMILESO=C(Nc1ccccc1)c1cccc(CSc2ncnc3c2cnn3-c2ccccc2)c1
InChIInChI=1S/C25H19N5OS/c31-24(29-20-10-3-1-4-11-20)19-9-7-8-18(14-19)16-32-25-22-15-28-30(23(22)26-17-27-25)21-12-5-2-6-13-21/h1-15,17H,16H2,(H,29,31)
InChIKeyOEFQLOXQLFNHFE-UHFFFAOYSA-N
XLogP5.36
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.53
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide
CID 55874772
N-[4-[(2-phenylpyrazol-3-yl)sulfamoyl]phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
CID 20597658
N-(3-phenylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
CID 20597649
(2R)-N-(3-acetylphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide
CID 7300369
4-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzonitrile
CID 16507685
2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(3,4,5-trimethoxyphenyl)acetamide
CID 16507574
propan-2-yl 2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetate
CID 645916
methyl (2R)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylbutanoate
CID 7199695
S-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl) carbamothioate
CID 88782245
N-[(4-fluorophenyl)methyl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 2653470
1-(4-bromophenyl)-4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylbutan-1-one
CID 2496071
N-(2,6-dibromo-4-methylphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 2048715

Frequently Asked Questions

What is the IUPAC name of N-phenyl-3-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzamide?
The IUPAC name of N-phenyl-3-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzamide (CID 55861691) is N-phenyl-3-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzamide.
What is the SMILES notation for N-phenyl-3-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzamide?
The canonical SMILES for N-phenyl-3-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzamide is O=C(Nc1ccccc1)c1cccc(CSc2ncnc3c2cnn3-c2ccccc2)c1.
What is the InChIKey of N-phenyl-3-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzamide?
The InChIKey is OEFQLOXQLFNHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5OS/c31-24(29-20-10-3-1-4-11-20)19-9-7-8-18(14-19)16-32-25-22-15-28-30(23(22)26-17-27-25)21-12-5-2-6-13-21/h1-15,17H,16H2,(H,29,31).
What are the key properties of N-phenyl-3-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzamide?
N-phenyl-3-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzamide has a molecular weight of 437.53 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-3-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzamide is sourced from PubChem (CID 55861691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).