2,4-dimethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide

C21H19N5O3S — CID 20597252

IUPAC2,4-dimethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide
SMILESCOc1ccc(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)c(OC)c1
InChIInChI=1S/C21H19N5O3S/c1-28-15-6-7-16(18(9-15)29-2)20(27)25-14-5-3-4-13(8-14)11-30-21-17-10-24-26-19(17)22-12-23-21/h3-10,12H,11H2,1-2H3,(H,25,27)(H,22,23,24,26)
InChIKeyQLJTYPLBFXJPMR-UHFFFAOYSA-N
MW421.48 g/mol
LogP3.91
Rot. Bonds7

About 2,4-dimethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide

2,4-dimethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide (PubChem CID 20597252) has the molecular formula C21H19N5O3S and a molecular weight of 421.48 g/mol. Its IUPAC name is 2,4-dimethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide.

Molecular Properties

Compound Name2,4-dimethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide
PubChem CID20597252
Molecular FormulaC21H19N5O3S
Molecular Weight421.48 g/mol
Exact Mass421.12
IUPAC Name2,4-dimethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide
SMILESCOc1ccc(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)c(OC)c1
InChIInChI=1S/C21H19N5O3S/c1-28-15-6-7-16(18(9-15)29-2)20(27)25-14-5-3-4-13(8-14)11-30-21-17-10-24-26-19(17)22-12-23-21/h3-10,12H,11H2,1-2H3,(H,25,27)(H,22,23,24,26)
InChIKeyQLJTYPLBFXJPMR-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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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide?
The IUPAC name of 2,4-dimethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide (CID 20597252) is 2,4-dimethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide.
What is the SMILES notation for 2,4-dimethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide?
The canonical SMILES for 2,4-dimethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide is COc1ccc(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)c(OC)c1.
What is the InChIKey of 2,4-dimethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide?
The InChIKey is QLJTYPLBFXJPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3S/c1-28-15-6-7-16(18(9-15)29-2)20(27)25-14-5-3-4-13(8-14)11-30-21-17-10-24-26-19(17)22-12-23-21/h3-10,12H,11H2,1-2H3,(H,25,27)(H,22,23,24,26).
What are the key properties of 2,4-dimethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide?
2,4-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 2,4-dimethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide is sourced from PubChem (CID 20597252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).