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

C21H19N5O4S — CID 20597472

IUPAC4-hydroxy-3,5-dimethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide
SMILESCOc1cc(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)cc(OC)c1O
InChIInChI=1S/C21H19N5O4S/c1-29-16-7-13(8-17(30-2)18(16)27)20(28)25-14-5-3-4-12(6-14)10-31-21-15-9-24-26-19(15)22-11-23-21/h3-9,11,27H,10H2,1-2H3,(H,25,28)(H,22,23,24,26)
InChIKeyJXZGXBVWXMMRFJ-UHFFFAOYSA-N
MW437.48 g/mol
LogP3.62
Rot. Bonds7

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

4-hydroxy-3,5-dimethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide (PubChem CID 20597472) has the molecular formula C21H19N5O4S and a molecular weight of 437.48 g/mol. Its IUPAC name is 4-hydroxy-3,5-dimethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-hydroxy-3,5-dimethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide
PubChem CID20597472
Molecular FormulaC21H19N5O4S
Molecular Weight437.48 g/mol
Exact Mass437.12
IUPAC Name4-hydroxy-3,5-dimethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide
SMILESCOc1cc(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)cc(OC)c1O
InChIInChI=1S/C21H19N5O4S/c1-29-16-7-13(8-17(30-2)18(16)27)20(28)25-14-5-3-4-12(6-14)10-31-21-15-9-24-26-19(15)22-11-23-21/h3-9,11,27H,10H2,1-2H3,(H,25,28)(H,22,23,24,26)
InChIKeyJXZGXBVWXMMRFJ-UHFFFAOYSA-N
XLogP3.62
TPSA122.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3,5-dimethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide?
The IUPAC name of 4-hydroxy-3,5-dimethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide (CID 20597472) is 4-hydroxy-3,5-dimethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide.
What is the SMILES notation for 4-hydroxy-3,5-dimethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide?
The canonical SMILES for 4-hydroxy-3,5-dimethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide is COc1cc(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)cc(OC)c1O.
What is the InChIKey of 4-hydroxy-3,5-dimethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide?
The InChIKey is JXZGXBVWXMMRFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O4S/c1-29-16-7-13(8-17(30-2)18(16)27)20(28)25-14-5-3-4-12(6-14)10-31-21-15-9-24-26-19(15)22-11-23-21/h3-9,11,27H,10H2,1-2H3,(H,25,28)(H,22,23,24,26).
What are the key properties of 4-hydroxy-3,5-dimethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide?
4-hydroxy-3,5-dimethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide has a molecular weight of 437.48 g/mol, XLogP of 3.62, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3,5-dimethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide is sourced from PubChem (CID 20597472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).