N-[3-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]prop-2-enamide

C21H16N4O — CID 91928607

IUPACN-[3-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2ncnc3[nH]cc(-c4ccccc4)c23)c1
InChIInChI=1S/C21H16N4O/c1-2-18(26)25-16-10-6-9-15(11-16)20-19-17(14-7-4-3-5-8-14)12-22-21(19)24-13-23-20/h2-13H,1H2,(H,25,26)(H,22,23,24)
InChIKeyZZQAUPMZTTVWNS-UHFFFAOYSA-N
MW340.39 g/mol
LogP4.42
Rot. Bonds4

About N-[3-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]prop-2-enamide

N-[3-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]prop-2-enamide (PubChem CID 91928607) has the molecular formula C21H16N4O and a molecular weight of 340.39 g/mol. Its IUPAC name is N-[3-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]prop-2-enamide
PubChem CID91928607
Molecular FormulaC21H16N4O
Molecular Weight340.39 g/mol
Exact Mass340.13
IUPAC NameN-[3-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2ncnc3[nH]cc(-c4ccccc4)c23)c1
InChIInChI=1S/C21H16N4O/c1-2-18(26)25-16-10-6-9-15(11-16)20-19-17(14-7-4-3-5-8-14)12-22-21(19)24-13-23-20/h2-13H,1H2,(H,25,26)(H,22,23,24)
InChIKeyZZQAUPMZTTVWNS-UHFFFAOYSA-N
XLogP4.42
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]prop-2-enamide?
The IUPAC name of N-[3-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]prop-2-enamide (CID 91928607) is N-[3-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]prop-2-enamide?
The canonical SMILES for N-[3-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2ncnc3[nH]cc(-c4ccccc4)c23)c1.
What is the InChIKey of N-[3-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]prop-2-enamide?
The InChIKey is ZZQAUPMZTTVWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O/c1-2-18(26)25-16-10-6-9-15(11-16)20-19-17(14-7-4-3-5-8-14)12-22-21(19)24-13-23-20/h2-13H,1H2,(H,25,26)(H,22,23,24).
What are the key properties of N-[3-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]prop-2-enamide?
N-[3-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]prop-2-enamide has a molecular weight of 340.39 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 91928607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).