N-[3-[2-(4-aminoanilino)quinazolin-8-yl]phenyl]prop-2-enamide

C23H19N5O — CID 138463042

IUPACN-[3-[2-(4-aminoanilino)quinazolin-8-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2cccc3cnc(Nc4ccc(N)cc4)nc23)c1
InChIInChI=1S/C23H19N5O/c1-2-21(29)26-19-7-3-5-15(13-19)20-8-4-6-16-14-25-23(28-22(16)20)27-18-11-9-17(24)10-12-18/h2-14H,1,24H2,(H,26,29)(H,25,27,28)
InChIKeyZWFYJWLDGBQVNT-UHFFFAOYSA-N
MW381.44 g/mol
LogP4.75
Rot. Bonds5

About N-[3-[2-(4-aminoanilino)quinazolin-8-yl]phenyl]prop-2-enamide

N-[3-[2-(4-aminoanilino)quinazolin-8-yl]phenyl]prop-2-enamide (PubChem CID 138463042) has the molecular formula C23H19N5O and a molecular weight of 381.44 g/mol. Its IUPAC name is N-[3-[2-(4-aminoanilino)quinazolin-8-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-(4-aminoanilino)quinazolin-8-yl]phenyl]prop-2-enamide
PubChem CID138463042
Molecular FormulaC23H19N5O
Molecular Weight381.44 g/mol
Exact Mass381.16
IUPAC NameN-[3-[2-(4-aminoanilino)quinazolin-8-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2cccc3cnc(Nc4ccc(N)cc4)nc23)c1
InChIInChI=1S/C23H19N5O/c1-2-21(29)26-19-7-3-5-15(13-19)20-8-4-6-16-14-25-23(28-22(16)20)27-18-11-9-17(24)10-12-18/h2-14H,1,24H2,(H,26,29)(H,25,27,28)
InChIKeyZWFYJWLDGBQVNT-UHFFFAOYSA-N
XLogP4.75
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

8-(3-aminophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;methane;N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride
CID 162105137
N-[3-[2-[4-[[(3S)-1-methylpyrrolidin-3-yl]methyl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide
CID 152847029
N-[3-[2-[4-[(2S)-2-(aminomethyl)morpholin-2-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide
CID 175012118
N-[3-[2-[4-[(2R)-2-(hydroxymethyl)morpholin-2-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide
CID 175010337
(Z)-but-2-enedial;N-[3-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide;methanol
CID 144797268
N,1-dimethyl-4-[4-[[8-[3-(prop-2-enoylamino)phenyl]quinazolin-2-yl]amino]phenyl]piperazine-2-carboxamide
CID 123909291
8-bromo-2-chloroquinazoline;8-bromo-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;N-[3-[2-(2-methoxy-4-morpholin-4-ylanilino)quinazolin-8-yl]phenyl]prop-2-enamide;4-morpholin-4-ylaniline
CID 161294403
N-[3-[2-[[5-isocyano-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]quinazolin-8-yl]phenyl]prop-2-enamide
CID 140774294
N-[3-[2-[3-fluoro-4-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide
CID 118163015
3-fluoro-N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide
CID 154060383
N-[2-[2-(methylamino)ethylamino]-5-[(8-phenylquinazolin-2-yl)amino]phenyl]prop-2-enamide
CID 122500398
N-[3-[2-[4-[(3S)-1-acetylpyrrolidin-3-yl]oxyanilino]quinazolin-8-yl]phenyl]prop-2-enamide;N-[3-[2-[4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide
CID 175304739

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4-aminoanilino)quinazolin-8-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[2-(4-aminoanilino)quinazolin-8-yl]phenyl]prop-2-enamide (CID 138463042) is N-[3-[2-(4-aminoanilino)quinazolin-8-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-(4-aminoanilino)quinazolin-8-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-(4-aminoanilino)quinazolin-8-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2cccc3cnc(Nc4ccc(N)cc4)nc23)c1.
What is the InChIKey of N-[3-[2-(4-aminoanilino)quinazolin-8-yl]phenyl]prop-2-enamide?
The InChIKey is ZWFYJWLDGBQVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O/c1-2-21(29)26-19-7-3-5-15(13-19)20-8-4-6-16-14-25-23(28-22(16)20)27-18-11-9-17(24)10-12-18/h2-14H,1,24H2,(H,26,29)(H,25,27,28).
What are the key properties of N-[3-[2-(4-aminoanilino)quinazolin-8-yl]phenyl]prop-2-enamide?
N-[3-[2-(4-aminoanilino)quinazolin-8-yl]phenyl]prop-2-enamide has a molecular weight of 381.44 g/mol, XLogP of 4.75, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(4-aminoanilino)quinazolin-8-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 138463042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).