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

C26H21N5O2S — CID 20597641

IUPACN-(3-methoxy-4-phenylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
SMILESCOc1cc(NC(=O)c2cccc(CSc3ncnc4[nH]ncc34)c2)ccc1-c1ccccc1
InChIInChI=1S/C26H21N5O2S/c1-33-23-13-20(10-11-21(23)18-7-3-2-4-8-18)30-25(32)19-9-5-6-17(12-19)15-34-26-22-14-29-31-24(22)27-16-28-26/h2-14,16H,15H2,1H3,(H,30,32)(H,27,28,29,31)
InChIKeyNQBNQIYXNIXHIN-UHFFFAOYSA-N
MW467.55 g/mol
LogP5.57
Rot. Bonds7

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

N-(3-methoxy-4-phenylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide (PubChem CID 20597641) has the molecular formula C26H21N5O2S and a molecular weight of 467.55 g/mol. Its IUPAC name is N-(3-methoxy-4-phenylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-(3-methoxy-4-phenylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
PubChem CID20597641
Molecular FormulaC26H21N5O2S
Molecular Weight467.55 g/mol
Exact Mass467.14
IUPAC NameN-(3-methoxy-4-phenylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
SMILESCOc1cc(NC(=O)c2cccc(CSc3ncnc4[nH]ncc34)c2)ccc1-c1ccccc1
InChIInChI=1S/C26H21N5O2S/c1-33-23-13-20(10-11-21(23)18-7-3-2-4-8-18)30-25(32)19-9-5-6-17(12-19)15-34-26-22-14-29-31-24(22)27-16-28-26/h2-14,16H,15H2,1H3,(H,30,32)(H,27,28,29,31)
InChIKeyNQBNQIYXNIXHIN-UHFFFAOYSA-N
XLogP5.57
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.55
LogP ≤ 55.57
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
3-(4-(2-(Dimethylamino)ethylthio)-6-(1h-pyrazol-4-yl)quinazolin-2-yl)-n-(2-methoxyethyl)chroman-6-carboxamide
CID 46207422
N-cyclopropyl-3-(4-(2-(dimethylamino)ethylthio)-6-(1H-pyrazol-4-yl)quinazolin-2-yl)chroman-6-carboxamide
CID 53317664
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-ylsulfanyl)-N-(3,5-dimethoxy-phenyl)-acetamide
CID 3832279
3-(4-(3-methoxyphenylamino)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)-N-methylbenzamide
CID 52948848
N-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-4-methylphenyl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 162645878
N-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-4-methylphenyl]-4-(pyrrolidin-1-ylmethyl)benzamide
CID 162653548

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxy-4-phenylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?
The IUPAC name of N-(3-methoxy-4-phenylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide (CID 20597641) is N-(3-methoxy-4-phenylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide.
What is the SMILES notation for N-(3-methoxy-4-phenylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?
The canonical SMILES for N-(3-methoxy-4-phenylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide is COc1cc(NC(=O)c2cccc(CSc3ncnc4[nH]ncc34)c2)ccc1-c1ccccc1.
What is the InChIKey of N-(3-methoxy-4-phenylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?
The InChIKey is NQBNQIYXNIXHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O2S/c1-33-23-13-20(10-11-21(23)18-7-3-2-4-8-18)30-25(32)19-9-5-6-17(12-19)15-34-26-22-14-29-31-24(22)27-16-28-26/h2-14,16H,15H2,1H3,(H,30,32)(H,27,28,29,31).
What are the key properties of N-(3-methoxy-4-phenylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?
N-(3-methoxy-4-phenylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide has a molecular weight of 467.55 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxy-4-phenylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide is sourced from PubChem (CID 20597641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).