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

C21H16N6O2S — CID 20597268

IUPAC2-cyano-5-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide
SMILESCOc1ccc(C#N)c(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)c1
InChIInChI=1S/C21H16N6O2S/c1-29-16-6-5-14(9-22)17(8-16)20(28)26-15-4-2-3-13(7-15)11-30-21-18-10-25-27-19(18)23-12-24-21/h2-8,10,12H,11H2,1H3,(H,26,28)(H,23,24,25,27)
InChIKeyMOCYVSBDLRUXIV-UHFFFAOYSA-N
MW416.47 g/mol
LogP3.78
Rot. Bonds6

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

2-cyano-5-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide (PubChem CID 20597268) has the molecular formula C21H16N6O2S and a molecular weight of 416.47 g/mol. Its IUPAC name is 2-cyano-5-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide.

Molecular Properties

Compound Name2-cyano-5-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide
PubChem CID20597268
Molecular FormulaC21H16N6O2S
Molecular Weight416.47 g/mol
Exact Mass416.11
IUPAC Name2-cyano-5-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide
SMILESCOc1ccc(C#N)c(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)c1
InChIInChI=1S/C21H16N6O2S/c1-29-16-6-5-14(9-22)17(8-16)20(28)26-15-4-2-3-13(7-15)11-30-21-18-10-25-27-19(18)23-12-24-21/h2-8,10,12H,11H2,1H3,(H,26,28)(H,23,24,25,27)
InChIKeyMOCYVSBDLRUXIV-UHFFFAOYSA-N
XLogP3.78
TPSA116.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-5-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide?
The IUPAC name of 2-cyano-5-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide (CID 20597268) is 2-cyano-5-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide.
What is the SMILES notation for 2-cyano-5-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide?
The canonical SMILES for 2-cyano-5-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide is COc1ccc(C#N)c(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)c1.
What is the InChIKey of 2-cyano-5-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide?
The InChIKey is MOCYVSBDLRUXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6O2S/c1-29-16-6-5-14(9-22)17(8-16)20(28)26-15-4-2-3-13(7-15)11-30-21-18-10-25-27-19(18)23-12-24-21/h2-8,10,12H,11H2,1H3,(H,26,28)(H,23,24,25,27).
What are the key properties of 2-cyano-5-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide?
2-cyano-5-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide has a molecular weight of 416.47 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-5-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide is sourced from PubChem (CID 20597268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).