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

C21H19N5O3S — CID 20597407

IUPAC3,5-dimethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide
SMILESCOc1cc(OC)cc(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)c1
InChIInChI=1S/C21H19N5O3S/c1-28-16-7-14(8-17(9-16)29-2)20(27)25-15-5-3-4-13(6-15)11-30-21-18-10-24-26-19(18)22-12-23-21/h3-10,12H,11H2,1-2H3,(H,25,27)(H,22,23,24,26)
InChIKeyILQMMKQYSVCBBG-UHFFFAOYSA-N
MW421.48 g/mol
LogP3.91
Rot. Bonds7

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

3,5-dimethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide (PubChem CID 20597407) has the molecular formula C21H19N5O3S and a molecular weight of 421.48 g/mol. Its IUPAC name is 3,5-dimethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide.

Molecular Properties

Compound Name3,5-dimethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide
PubChem CID20597407
Molecular FormulaC21H19N5O3S
Molecular Weight421.48 g/mol
Exact Mass421.12
IUPAC Name3,5-dimethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide
SMILESCOc1cc(OC)cc(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)c1
InChIInChI=1S/C21H19N5O3S/c1-28-16-7-14(8-17(9-16)29-2)20(27)25-15-5-3-4-13(6-15)11-30-21-18-10-24-26-19(18)22-12-23-21/h3-10,12H,11H2,1-2H3,(H,25,27)(H,22,23,24,26)
InChIKeyILQMMKQYSVCBBG-UHFFFAOYSA-N
XLogP3.91
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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
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-ylsulfanyl)-N-(4-methoxy-phenyl)-acetamide
CID 2048059
2-(1-Benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanyl)-N-(3,5-dimethoxy-phenyl)-acetamide
CID 3832279
4-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-[(3,5-dimethoxyphenyl)methyl]thiophene-2-carboxamide
CID 169552525
3,5-dimethoxy-N-(3-(6-methoxyimidazo[1,2-b]pyridazin-2-yl)phenyl)benzamide
CID 16824857
3,5-dimethoxy-N-(2-(4-(phenethylamino)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl)benzamide
CID 44054845
3,5-dimethoxy-N-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
CID 7217774
N-(1-(1-(4-fluorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-3-methyl-1H-pyrazol-5-yl)-3,5-dimethoxybenzamide
CID 18570158
3-(1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanylmethyl)-N-[3-(trifluoromethoxy)phenyl]benzamide
CID 10138458
N-[3-methoxy-5-(trifluoromethyl)phenyl]-3-(1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
CID 18007693
3-(1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanylmethyl)-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 18007745

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide?
The IUPAC name of 3,5-dimethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide (CID 20597407) is 3,5-dimethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide.
What is the SMILES notation for 3,5-dimethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide?
The canonical SMILES for 3,5-dimethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide is COc1cc(OC)cc(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)c1.
What is the InChIKey of 3,5-dimethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide?
The InChIKey is ILQMMKQYSVCBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3S/c1-28-16-7-14(8-17(9-16)29-2)20(27)25-15-5-3-4-13(6-15)11-30-21-18-10-24-26-19(18)22-12-23-21/h3-10,12H,11H2,1-2H3,(H,25,27)(H,22,23,24,26).
What are the key properties of 3,5-dimethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide?
3,5-dimethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide has a molecular weight of 421.48 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide is sourced from PubChem (CID 20597407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).