[2-[[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoyl]phenyl] acetate

C21H17N5O3S — CID 20597241

IUPAC[2-[[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)Nc1cccc(CSc2ncnc3[nH]ncc23)c1
InChIInChI=1S/C21H17N5O3S/c1-13(27)29-18-8-3-2-7-16(18)20(28)25-15-6-4-5-14(9-15)11-30-21-17-10-24-26-19(17)22-12-23-21/h2-10,12H,11H2,1H3,(H,25,28)(H,22,23,24,26)
InChIKeyWFHHUCIDZYHXTO-UHFFFAOYSA-N
MW419.47 g/mol
LogP3.82
Rot. Bonds6

About [2-[[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoyl]phenyl] acetate

[2-[[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoyl]phenyl] acetate (PubChem CID 20597241) has the molecular formula C21H17N5O3S and a molecular weight of 419.47 g/mol. Its IUPAC name is [2-[[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[2-[[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoyl]phenyl] acetate
PubChem CID20597241
Molecular FormulaC21H17N5O3S
Molecular Weight419.47 g/mol
Exact Mass419.11
IUPAC Name[2-[[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)Nc1cccc(CSc2ncnc3[nH]ncc23)c1
InChIInChI=1S/C21H17N5O3S/c1-13(27)29-18-8-3-2-7-16(18)20(28)25-15-6-4-5-14(9-15)11-30-21-17-10-24-26-19(17)22-12-23-21/h2-10,12H,11H2,1H3,(H,25,28)(H,22,23,24,26)
InChIKeyWFHHUCIDZYHXTO-UHFFFAOYSA-N
XLogP3.82
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2-[[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoyl]phenyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoyl]phenyl] acetate?
The IUPAC name of [2-[[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoyl]phenyl] acetate (CID 20597241) is [2-[[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [2-[[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoyl]phenyl] acetate?
The canonical SMILES for [2-[[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoyl]phenyl] acetate is CC(=O)Oc1ccccc1C(=O)Nc1cccc(CSc2ncnc3[nH]ncc23)c1.
What is the InChIKey of [2-[[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoyl]phenyl] acetate?
The InChIKey is WFHHUCIDZYHXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O3S/c1-13(27)29-18-8-3-2-7-16(18)20(28)25-15-6-4-5-14(9-15)11-30-21-17-10-24-26-19(17)22-12-23-21/h2-10,12H,11H2,1H3,(H,25,28)(H,22,23,24,26).
What are the key properties of [2-[[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoyl]phenyl] acetate?
[2-[[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoyl]phenyl] acetate has a molecular weight of 419.47 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 20597241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).