N-[3-[(6-quinolin-3-ylquinazolin-4-yl)amino]phenyl]prop-2-enamide

C26H19N5O — CID 162656617

IUPACN-[3-[(6-quinolin-3-ylquinazolin-4-yl)amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2ncnc3ccc(-c4cnc5ccccc5c4)cc23)c1
InChIInChI=1S/C26H19N5O/c1-2-25(32)30-20-7-5-8-21(14-20)31-26-22-13-17(10-11-24(22)28-16-29-26)19-12-18-6-3-4-9-23(18)27-15-19/h2-16H,1H2,(H,30,32)(H,28,29,31)
InChIKeyPVFICKVZCYEBHI-UHFFFAOYSA-N
MW417.47 g/mol
LogP5.71
Rot. Bonds5

About N-[3-[(6-quinolin-3-ylquinazolin-4-yl)amino]phenyl]prop-2-enamide

N-[3-[(6-quinolin-3-ylquinazolin-4-yl)amino]phenyl]prop-2-enamide (PubChem CID 162656617) has the molecular formula C26H19N5O and a molecular weight of 417.47 g/mol. Its IUPAC name is N-[3-[(6-quinolin-3-ylquinazolin-4-yl)amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[(6-quinolin-3-ylquinazolin-4-yl)amino]phenyl]prop-2-enamide
PubChem CID162656617
Molecular FormulaC26H19N5O
Molecular Weight417.47 g/mol
Exact Mass417.16
IUPAC NameN-[3-[(6-quinolin-3-ylquinazolin-4-yl)amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2ncnc3ccc(-c4cnc5ccccc5c4)cc23)c1
InChIInChI=1S/C26H19N5O/c1-2-25(32)30-20-7-5-8-21(14-20)31-26-22-13-17(10-11-24(22)28-16-29-26)19-12-18-6-3-4-9-23(18)27-15-19/h2-16H,1H2,(H,30,32)(H,28,29,31)
InChIKeyPVFICKVZCYEBHI-UHFFFAOYSA-N
XLogP5.71
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.47
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(6-quinolin-3-ylquinazolin-4-yl)amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[(6-quinolin-3-ylquinazolin-4-yl)amino]phenyl]prop-2-enamide (CID 162656617) is N-[3-[(6-quinolin-3-ylquinazolin-4-yl)amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[(6-quinolin-3-ylquinazolin-4-yl)amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[(6-quinolin-3-ylquinazolin-4-yl)amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2ncnc3ccc(-c4cnc5ccccc5c4)cc23)c1.
What is the InChIKey of N-[3-[(6-quinolin-3-ylquinazolin-4-yl)amino]phenyl]prop-2-enamide?
The InChIKey is PVFICKVZCYEBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N5O/c1-2-25(32)30-20-7-5-8-21(14-20)31-26-22-13-17(10-11-24(22)28-16-29-26)19-12-18-6-3-4-9-23(18)27-15-19/h2-16H,1H2,(H,30,32)(H,28,29,31).
What are the key properties of N-[3-[(6-quinolin-3-ylquinazolin-4-yl)amino]phenyl]prop-2-enamide?
N-[3-[(6-quinolin-3-ylquinazolin-4-yl)amino]phenyl]prop-2-enamide has a molecular weight of 417.47 g/mol, XLogP of 5.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(6-quinolin-3-ylquinazolin-4-yl)amino]phenyl]prop-2-enamide is sourced from PubChem (CID 162656617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).