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

C26H21N5O2S — CID 20597677

IUPACN-(4-phenylmethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
SMILESO=C(Nc1ccc(OCc2ccccc2)cc1)c1cccc(CSc2ncnc3[nH]ncc23)c1
InChIInChI=1S/C26H21N5O2S/c32-25(30-21-9-11-22(12-10-21)33-15-18-5-2-1-3-6-18)20-8-4-7-19(13-20)16-34-26-23-14-29-31-24(23)27-17-28-26/h1-14,17H,15-16H2,(H,30,32)(H,27,28,29,31)
InChIKeyPXQACOIVZQVDKX-UHFFFAOYSA-N
MW467.55 g/mol
LogP5.48
Rot. Bonds8

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

N-(4-phenylmethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide (PubChem CID 20597677) has the molecular formula C26H21N5O2S and a molecular weight of 467.55 g/mol. Its IUPAC name is N-(4-phenylmethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-(4-phenylmethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
PubChem CID20597677
Molecular FormulaC26H21N5O2S
Molecular Weight467.55 g/mol
Exact Mass467.14
IUPAC NameN-(4-phenylmethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
SMILESO=C(Nc1ccc(OCc2ccccc2)cc1)c1cccc(CSc2ncnc3[nH]ncc23)c1
InChIInChI=1S/C26H21N5O2S/c32-25(30-21-9-11-22(12-10-21)33-15-18-5-2-1-3-6-18)20-8-4-7-19(13-20)16-34-26-23-14-29-31-24(23)27-17-28-26/h1-14,17H,15-16H2,(H,30,32)(H,27,28,29,31)
InChIKeyPXQACOIVZQVDKX-UHFFFAOYSA-N
XLogP5.48
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.55
LogP ≤ 55.48
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
Acetic acid N'-{2-[1-(4-methoxy-phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanyl]-acetyl}-hydrazide
CID 1445543
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-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 665015
2-(1-Benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanyl)-N-(4-methoxy-phenyl)-acetamide
CID 2048059
N-[4-[[3-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]phenyl]methoxy]phenyl]thiophene-2-carboxamide
CID 145952756
N-(4-methoxyphenyl)-4-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
CID 171355132
N-{2-[6-({[(4-ethoxyphenyl)carbamoyl]methyl}sulfanyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl}-4-fluorobenzamide
CID 16819654
3-(1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanylmethyl)-N-[3-(trifluoromethoxy)phenyl]benzamide
CID 10138458
N-[3-[1-(4-Methoxy-phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-ylamino]-phenyl]-3-trifluoromethyl-benzamide
CID 16747573
N-[3-methoxy-5-(trifluoromethyl)phenyl]-3-(1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
CID 18007693

Frequently Asked Questions

What is the IUPAC name of N-(4-phenylmethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?
The IUPAC name of N-(4-phenylmethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide (CID 20597677) is N-(4-phenylmethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide.
What is the SMILES notation for N-(4-phenylmethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?
The canonical SMILES for N-(4-phenylmethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide is O=C(Nc1ccc(OCc2ccccc2)cc1)c1cccc(CSc2ncnc3[nH]ncc23)c1.
What is the InChIKey of N-(4-phenylmethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?
The InChIKey is PXQACOIVZQVDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O2S/c32-25(30-21-9-11-22(12-10-21)33-15-18-5-2-1-3-6-18)20-8-4-7-19(13-20)16-34-26-23-14-29-31-24(23)27-17-28-26/h1-14,17H,15-16H2,(H,30,32)(H,27,28,29,31).
What are the key properties of N-(4-phenylmethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?
N-(4-phenylmethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide has a molecular weight of 467.55 g/mol, XLogP of 5.48, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-phenylmethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide is sourced from PubChem (CID 20597677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).