(E)-3-(4-oxo-6-propan-2-ylquinazolin-3-yl)-N-[2-(pyridin-2-ylamino)propyl]prop-2-enamide

C22H25N5O2 — CID 23313618

IUPAC(E)-3-(4-oxo-6-propan-2-ylquinazolin-3-yl)-N-[2-(pyridin-2-ylamino)propyl]prop-2-enamide
SMILESCC(CNC(=O)/C=C/n1cnc2ccc(C(C)C)cc2c1=O)Nc1ccccn1
InChIInChI=1S/C22H25N5O2/c1-15(2)17-7-8-19-18(12-17)22(29)27(14-25-19)11-9-21(28)24-13-16(3)26-20-6-4-5-10-23-20/h4-12,14-16H,13H2,1-3H3,(H,23,26)(H,24,28)/b11-9+
InChIKeyLNSFSZLLNHHEGZ-PKNBQFBNSA-N
MW391.48 g/mol
LogP3.00
Rot. Bonds7

About (E)-3-(4-oxo-6-propan-2-ylquinazolin-3-yl)-N-[2-(pyridin-2-ylamino)propyl]prop-2-enamide

(E)-3-(4-oxo-6-propan-2-ylquinazolin-3-yl)-N-[2-(pyridin-2-ylamino)propyl]prop-2-enamide (PubChem CID 23313618) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is (E)-3-(4-oxo-6-propan-2-ylquinazolin-3-yl)-N-[2-(pyridin-2-ylamino)propyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-oxo-6-propan-2-ylquinazolin-3-yl)-N-[2-(pyridin-2-ylamino)propyl]prop-2-enamide
PubChem CID23313618
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Name(E)-3-(4-oxo-6-propan-2-ylquinazolin-3-yl)-N-[2-(pyridin-2-ylamino)propyl]prop-2-enamide
SMILESCC(CNC(=O)/C=C/n1cnc2ccc(C(C)C)cc2c1=O)Nc1ccccn1
InChIInChI=1S/C22H25N5O2/c1-15(2)17-7-8-19-18(12-17)22(29)27(14-25-19)11-9-21(28)24-13-16(3)26-20-6-4-5-10-23-20/h4-12,14-16H,13H2,1-3H3,(H,23,26)(H,24,28)/b11-9+
InChIKeyLNSFSZLLNHHEGZ-PKNBQFBNSA-N
XLogP3.00
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-3-(4-oxo-6-propan-2-ylquinazolin-3-yl)-N-[2-(pyridin-2-ylamino)propyl]prop-2-enamide 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 (E)-3-(4-oxo-6-propan-2-ylquinazolin-3-yl)-N-[2-(pyridin-2-ylamino)propyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-oxo-6-propan-2-ylquinazolin-3-yl)-N-[2-(pyridin-2-ylamino)propyl]prop-2-enamide (CID 23313618) is (E)-3-(4-oxo-6-propan-2-ylquinazolin-3-yl)-N-[2-(pyridin-2-ylamino)propyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-oxo-6-propan-2-ylquinazolin-3-yl)-N-[2-(pyridin-2-ylamino)propyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-oxo-6-propan-2-ylquinazolin-3-yl)-N-[2-(pyridin-2-ylamino)propyl]prop-2-enamide is CC(CNC(=O)/C=C/n1cnc2ccc(C(C)C)cc2c1=O)Nc1ccccn1.
What is the InChIKey of (E)-3-(4-oxo-6-propan-2-ylquinazolin-3-yl)-N-[2-(pyridin-2-ylamino)propyl]prop-2-enamide?
The InChIKey is LNSFSZLLNHHEGZ-PKNBQFBNSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-15(2)17-7-8-19-18(12-17)22(29)27(14-25-19)11-9-21(28)24-13-16(3)26-20-6-4-5-10-23-20/h4-12,14-16H,13H2,1-3H3,(H,23,26)(H,24,28)/b11-9+.
What are the key properties of (E)-3-(4-oxo-6-propan-2-ylquinazolin-3-yl)-N-[2-(pyridin-2-ylamino)propyl]prop-2-enamide?
(E)-3-(4-oxo-6-propan-2-ylquinazolin-3-yl)-N-[2-(pyridin-2-ylamino)propyl]prop-2-enamide has a molecular weight of 391.48 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-oxo-6-propan-2-ylquinazolin-3-yl)-N-[2-(pyridin-2-ylamino)propyl]prop-2-enamide is sourced from PubChem (CID 23313618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).