1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxyethanone

C22H21N5O2 — CID 2550913

IUPAC1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxyethanone
SMILESC=CCn1c(C)cc(C(=O)COc2ncnc3c2cnn3-c2ccccc2)c1C
InChIInChI=1S/C22H21N5O2/c1-4-10-26-15(2)11-18(16(26)3)20(28)13-29-22-19-12-25-27(21(19)23-14-24-22)17-8-6-5-7-9-17/h4-9,11-12,14H,1,10,13H2,2-3H3
InChIKeyDRBSDADWFNTNJX-UHFFFAOYSA-N
MW387.44 g/mol
LogP3.68
Rot. Bonds7

About 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxyethanone

1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxyethanone (PubChem CID 2550913) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxyethanone.

Molecular Properties

Compound Name1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxyethanone
PubChem CID2550913
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Name1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxyethanone
SMILESC=CCn1c(C)cc(C(=O)COc2ncnc3c2cnn3-c2ccccc2)c1C
InChIInChI=1S/C22H21N5O2/c1-4-10-26-15(2)11-18(16(26)3)20(28)13-29-22-19-12-25-27(21(19)23-14-24-22)17-8-6-5-7-9-17/h4-9,11-12,14H,1,10,13H2,2-3H3
InChIKeyDRBSDADWFNTNJX-UHFFFAOYSA-N
XLogP3.68
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxyethanone 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 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxyethanone?
The IUPAC name of 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxyethanone (CID 2550913) is 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxyethanone.
What is the SMILES notation for 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxyethanone?
The canonical SMILES for 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxyethanone is C=CCn1c(C)cc(C(=O)COc2ncnc3c2cnn3-c2ccccc2)c1C.
What is the InChIKey of 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxyethanone?
The InChIKey is DRBSDADWFNTNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2/c1-4-10-26-15(2)11-18(16(26)3)20(28)13-29-22-19-12-25-27(21(19)23-14-24-22)17-8-6-5-7-9-17/h4-9,11-12,14H,1,10,13H2,2-3H3.
What are the key properties of 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxyethanone?
1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxyethanone has a molecular weight of 387.44 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxyethanone is sourced from PubChem (CID 2550913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).