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

C22H21N5O4S — CID 20597354

IUPAC3,4,5-trimethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide
SMILESCOc1cc(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)cc(OC)c1OC
InChIInChI=1S/C22H21N5O4S/c1-29-17-8-14(9-18(30-2)19(17)31-3)21(28)26-15-6-4-5-13(7-15)11-32-22-16-10-25-27-20(16)23-12-24-22/h4-10,12H,11H2,1-3H3,(H,26,28)(H,23,24,25,27)
InChIKeyJWSQHBUOUSVOOG-UHFFFAOYSA-N
MW451.51 g/mol
LogP3.92
Rot. Bonds8

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

3,4,5-trimethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide (PubChem CID 20597354) has the molecular formula C22H21N5O4S and a molecular weight of 451.51 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide
PubChem CID20597354
Molecular FormulaC22H21N5O4S
Molecular Weight451.51 g/mol
Exact Mass451.13
IUPAC Name3,4,5-trimethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide
SMILESCOc1cc(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)cc(OC)c1OC
InChIInChI=1S/C22H21N5O4S/c1-29-17-8-14(9-18(30-2)19(17)31-3)21(28)26-15-6-4-5-13(7-15)11-32-22-16-10-25-27-20(16)23-12-24-22/h4-10,12H,11H2,1-3H3,(H,26,28)(H,23,24,25,27)
InChIKeyJWSQHBUOUSVOOG-UHFFFAOYSA-N
XLogP3.92
TPSA111.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide (CID 20597354) is 3,4,5-trimethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide is COc1cc(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide?
The InChIKey is JWSQHBUOUSVOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4S/c1-29-17-8-14(9-18(30-2)19(17)31-3)21(28)26-15-6-4-5-13(7-15)11-32-22-16-10-25-27-20(16)23-12-24-22/h4-10,12H,11H2,1-3H3,(H,26,28)(H,23,24,25,27).
What are the key properties of 3,4,5-trimethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide?
3,4,5-trimethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide has a molecular weight of 451.51 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide is sourced from PubChem (CID 20597354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).