N-[3-(4-amino-7-but-3-enylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]benzamide

C23H21N5O — CID 58001847

IUPACN-[3-(4-amino-7-but-3-enylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]benzamide
SMILESC=CCCn1cc(-c2cccc(NC(=O)c3ccccc3)c2)c2c(N)ncnc21
InChIInChI=1S/C23H21N5O/c1-2-3-12-28-14-19(20-21(24)25-15-26-22(20)28)17-10-7-11-18(13-17)27-23(29)16-8-5-4-6-9-16/h2,4-11,13-15H,1,3,12H2,(H,27,29)(H2,24,25,26)
InChIKeyFRTNLZYYFSROTR-UHFFFAOYSA-N
MW383.46 g/mol
LogP4.51
Rot. Bonds6

About N-[3-(4-amino-7-but-3-enylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]benzamide

N-[3-(4-amino-7-but-3-enylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]benzamide (PubChem CID 58001847) has the molecular formula C23H21N5O and a molecular weight of 383.46 g/mol. Its IUPAC name is N-[3-(4-amino-7-but-3-enylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]benzamide.

Molecular Properties

Compound NameN-[3-(4-amino-7-but-3-enylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]benzamide
PubChem CID58001847
Molecular FormulaC23H21N5O
Molecular Weight383.46 g/mol
Exact Mass383.17
IUPAC NameN-[3-(4-amino-7-but-3-enylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]benzamide
SMILESC=CCCn1cc(-c2cccc(NC(=O)c3ccccc3)c2)c2c(N)ncnc21
InChIInChI=1S/C23H21N5O/c1-2-3-12-28-14-19(20-21(24)25-15-26-22(20)28)17-10-7-11-18(13-17)27-23(29)16-8-5-4-6-9-16/h2,4-11,13-15H,1,3,12H2,(H,27,29)(H2,24,25,26)
InChIKeyFRTNLZYYFSROTR-UHFFFAOYSA-N
XLogP4.51
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[3-(4-amino-7-but-3-enylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]benzamide 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 N-[3-(4-amino-7-but-3-enylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]benzamide?
The IUPAC name of N-[3-(4-amino-7-but-3-enylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]benzamide (CID 58001847) is N-[3-(4-amino-7-but-3-enylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]benzamide.
What is the SMILES notation for N-[3-(4-amino-7-but-3-enylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]benzamide?
The canonical SMILES for N-[3-(4-amino-7-but-3-enylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]benzamide is C=CCCn1cc(-c2cccc(NC(=O)c3ccccc3)c2)c2c(N)ncnc21.
What is the InChIKey of N-[3-(4-amino-7-but-3-enylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]benzamide?
The InChIKey is FRTNLZYYFSROTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O/c1-2-3-12-28-14-19(20-21(24)25-15-26-22(20)28)17-10-7-11-18(13-17)27-23(29)16-8-5-4-6-9-16/h2,4-11,13-15H,1,3,12H2,(H,27,29)(H2,24,25,26).
What are the key properties of N-[3-(4-amino-7-but-3-enylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]benzamide?
N-[3-(4-amino-7-but-3-enylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]benzamide has a molecular weight of 383.46 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-amino-7-but-3-enylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]benzamide is sourced from PubChem (CID 58001847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).