3-[5-(3,4,5-trimethoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide

C22H21N5O4 — CID 24993895

IUPAC3-[5-(3,4,5-trimethoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide
SMILESCOc1cc(Nc2ccn3ncc(-c4cccc(C(N)=O)c4)c3n2)cc(OC)c1OC
InChIInChI=1S/C22H21N5O4/c1-29-17-10-15(11-18(30-2)20(17)31-3)25-19-7-8-27-22(26-19)16(12-24-27)13-5-4-6-14(9-13)21(23)28/h4-12H,1-3H3,(H2,23,28)(H,25,26)
InChIKeyKCYJGWCQNXFEEU-UHFFFAOYSA-N
MW419.44 g/mol
LogP3.26
Rot. Bonds7

About 3-[5-(3,4,5-trimethoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide

3-[5-(3,4,5-trimethoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide (PubChem CID 24993895) has the molecular formula C22H21N5O4 and a molecular weight of 419.44 g/mol. Its IUPAC name is 3-[5-(3,4,5-trimethoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide.

Molecular Properties

Compound Name3-[5-(3,4,5-trimethoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide
PubChem CID24993895
Molecular FormulaC22H21N5O4
Molecular Weight419.44 g/mol
Exact Mass419.16
IUPAC Name3-[5-(3,4,5-trimethoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide
SMILESCOc1cc(Nc2ccn3ncc(-c4cccc(C(N)=O)c4)c3n2)cc(OC)c1OC
InChIInChI=1S/C22H21N5O4/c1-29-17-10-15(11-18(30-2)20(17)31-3)25-19-7-8-27-22(26-19)16(12-24-27)13-5-4-6-14(9-13)21(23)28/h4-12H,1-3H3,(H2,23,28)(H,25,26)
InChIKeyKCYJGWCQNXFEEU-UHFFFAOYSA-N
XLogP3.26
TPSA113.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3,4,5-trimethoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide?
The IUPAC name of 3-[5-(3,4,5-trimethoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide (CID 24993895) is 3-[5-(3,4,5-trimethoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide.
What is the SMILES notation for 3-[5-(3,4,5-trimethoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide?
The canonical SMILES for 3-[5-(3,4,5-trimethoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide is COc1cc(Nc2ccn3ncc(-c4cccc(C(N)=O)c4)c3n2)cc(OC)c1OC.
What is the InChIKey of 3-[5-(3,4,5-trimethoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide?
The InChIKey is KCYJGWCQNXFEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4/c1-29-17-10-15(11-18(30-2)20(17)31-3)25-19-7-8-27-22(26-19)16(12-24-27)13-5-4-6-14(9-13)21(23)28/h4-12H,1-3H3,(H2,23,28)(H,25,26).
What are the key properties of 3-[5-(3,4,5-trimethoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide?
3-[5-(3,4,5-trimethoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide has a molecular weight of 419.44 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3,4,5-trimethoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide is sourced from PubChem (CID 24993895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).