N-[2-[2-(methylamino)ethylamino]-5-[(8-phenylquinazolin-2-yl)amino]phenyl]prop-2-enamide

C26H26N6O — CID 122500398

IUPACN-[2-[2-(methylamino)ethylamino]-5-[(8-phenylquinazolin-2-yl)amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc3cccc(-c4ccccc4)c3n2)ccc1NCCNC
InChIInChI=1S/C26H26N6O/c1-3-24(33)31-23-16-20(12-13-22(23)28-15-14-27-2)30-26-29-17-19-10-7-11-21(25(19)32-26)18-8-5-4-6-9-18/h3-13,16-17,27-28H,1,14-15H2,2H3,(H,31,33)(H,29,30,32)
InChIKeyDALZZJLKPHBGMN-UHFFFAOYSA-N
MW438.54 g/mol
LogP4.80
Rot. Bonds9

About N-[2-[2-(methylamino)ethylamino]-5-[(8-phenylquinazolin-2-yl)amino]phenyl]prop-2-enamide

N-[2-[2-(methylamino)ethylamino]-5-[(8-phenylquinazolin-2-yl)amino]phenyl]prop-2-enamide (PubChem CID 122500398) has the molecular formula C26H26N6O and a molecular weight of 438.54 g/mol. Its IUPAC name is N-[2-[2-(methylamino)ethylamino]-5-[(8-phenylquinazolin-2-yl)amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[2-(methylamino)ethylamino]-5-[(8-phenylquinazolin-2-yl)amino]phenyl]prop-2-enamide
PubChem CID122500398
Molecular FormulaC26H26N6O
Molecular Weight438.54 g/mol
Exact Mass438.22
IUPAC NameN-[2-[2-(methylamino)ethylamino]-5-[(8-phenylquinazolin-2-yl)amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc3cccc(-c4ccccc4)c3n2)ccc1NCCNC
InChIInChI=1S/C26H26N6O/c1-3-24(33)31-23-16-20(12-13-22(23)28-15-14-27-2)30-26-29-17-19-10-7-11-21(25(19)32-26)18-8-5-4-6-9-18/h3-13,16-17,27-28H,1,14-15H2,2H3,(H,31,33)(H,29,30,32)
InChIKeyDALZZJLKPHBGMN-UHFFFAOYSA-N
XLogP4.80
TPSA90.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.54
LogP ≤ 54.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[2-(4-aminoanilino)quinazolin-8-yl]phenyl]prop-2-enamide
CID 138463042
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[8-(5-fluoro-3-pyridinyl)quinazolin-2-yl]amino]phenyl]prop-2-enamide
CID 122474436
N-[5-[[8-(3-chlorophenyl)quinazolin-2-yl]amino]-2-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]prop-2-enamide
CID 122475612
N-[5-[[8-(3-fluorophenyl)quinazolin-2-yl]amino]-2-morpholin-4-ylphenyl]prop-2-enamide
CID 122475333
N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-5-[[8-(5-fluoro-3-pyridinyl)quinazolin-2-yl]amino]phenyl]prop-2-enamide
CID 122474774
N-[5-[[8-(3-chlorophenyl)quinazolin-2-yl]amino]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide
CID 122474420
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[8-[(3E)-penta-1,3-dien-3-yl]quinazolin-2-yl]amino]phenyl]prop-2-enamide;ethane
CID 145141661
N-[3-[2-[4-[[(3S)-1-methylpyrrolidin-3-yl]methyl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide
CID 152847029
N-[3-[2-[4-[(2R)-2-(hydroxymethyl)morpholin-2-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide
CID 175010337
2-[4-[[8-[3-(methylamino)phenyl]quinazolin-2-yl]amino]phenoxy]ethanol;prop-2-enal
CID 144797231
(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-[3-[2-[3-fluoro-4-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide
CID 118163015

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(methylamino)ethylamino]-5-[(8-phenylquinazolin-2-yl)amino]phenyl]prop-2-enamide?
The IUPAC name of N-[2-[2-(methylamino)ethylamino]-5-[(8-phenylquinazolin-2-yl)amino]phenyl]prop-2-enamide (CID 122500398) is N-[2-[2-(methylamino)ethylamino]-5-[(8-phenylquinazolin-2-yl)amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[2-(methylamino)ethylamino]-5-[(8-phenylquinazolin-2-yl)amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[2-(methylamino)ethylamino]-5-[(8-phenylquinazolin-2-yl)amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc3cccc(-c4ccccc4)c3n2)ccc1NCCNC.
What is the InChIKey of N-[2-[2-(methylamino)ethylamino]-5-[(8-phenylquinazolin-2-yl)amino]phenyl]prop-2-enamide?
The InChIKey is DALZZJLKPHBGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O/c1-3-24(33)31-23-16-20(12-13-22(23)28-15-14-27-2)30-26-29-17-19-10-7-11-21(25(19)32-26)18-8-5-4-6-9-18/h3-13,16-17,27-28H,1,14-15H2,2H3,(H,31,33)(H,29,30,32).
What are the key properties of N-[2-[2-(methylamino)ethylamino]-5-[(8-phenylquinazolin-2-yl)amino]phenyl]prop-2-enamide?
N-[2-[2-(methylamino)ethylamino]-5-[(8-phenylquinazolin-2-yl)amino]phenyl]prop-2-enamide has a molecular weight of 438.54 g/mol, XLogP of 4.80, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(methylamino)ethylamino]-5-[(8-phenylquinazolin-2-yl)amino]phenyl]prop-2-enamide is sourced from PubChem (CID 122500398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).