N-[3-[4-(4-amino-3-methanimidoylanilino)quinazolin-2-yl]phenyl]morpholine-4-carboxamide

C26H25N7O2 — CID 123568175

IUPACN-[3-[4-(4-amino-3-methanimidoylanilino)quinazolin-2-yl]phenyl]morpholine-4-carboxamide
SMILES[H]/N=C/c1cc(Nc2nc(-c3cccc(NC(=O)N4CCOCC4)c3)nc3ccccc23)ccc1N
InChIInChI=1S/C26H25N7O2/c27-16-18-15-20(8-9-22(18)28)29-25-21-6-1-2-7-23(21)31-24(32-25)17-4-3-5-19(14-17)30-26(34)33-10-12-35-13-11-33/h1-9,14-16,27H,10-13,28H2,(H,30,34)(H,29,31,32)/b27-16+
InChIKeyQBBPPGPBSLHXMW-JVWAILMASA-N
MW467.53 g/mol
LogP4.48
Rot. Bonds5

About N-[3-[4-(4-amino-3-methanimidoylanilino)quinazolin-2-yl]phenyl]morpholine-4-carboxamide

N-[3-[4-(4-amino-3-methanimidoylanilino)quinazolin-2-yl]phenyl]morpholine-4-carboxamide (PubChem CID 123568175) has the molecular formula C26H25N7O2 and a molecular weight of 467.53 g/mol. Its IUPAC name is N-[3-[4-(4-amino-3-methanimidoylanilino)quinazolin-2-yl]phenyl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(4-amino-3-methanimidoylanilino)quinazolin-2-yl]phenyl]morpholine-4-carboxamide
PubChem CID123568175
Molecular FormulaC26H25N7O2
Molecular Weight467.53 g/mol
Exact Mass467.21
IUPAC NameN-[3-[4-(4-amino-3-methanimidoylanilino)quinazolin-2-yl]phenyl]morpholine-4-carboxamide
SMILES[H]/N=C/c1cc(Nc2nc(-c3cccc(NC(=O)N4CCOCC4)c3)nc3ccccc23)ccc1N
InChIInChI=1S/C26H25N7O2/c27-16-18-15-20(8-9-22(18)28)29-25-21-6-1-2-7-23(21)31-24(32-25)17-4-3-5-19(14-17)30-26(34)33-10-12-35-13-11-33/h1-9,14-16,27H,10-13,28H2,(H,30,34)(H,29,31,32)/b27-16+
InChIKeyQBBPPGPBSLHXMW-JVWAILMASA-N
XLogP4.48
TPSA129.25 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 54.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[4-[(1-methylindazol-5-yl)amino]quinazolin-2-yl]phenyl]morpholine-4-carboxamide
CID 163830669
N-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl]morpholine-4-carboxamide
CID 59361906
N-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl]-4-methylpiperazine-1-carboxamide
CID 11950701
4-N-[2-(2,4-dichlorophenyl)quinazolin-4-yl]-2-methanimidoylbenzene-1,4-diamine
CID 142172419
N-[3-[4-(4-amino-3-methanimidoylanilino)quinazolin-2-yl]cyclohepta-1,3,6-trien-1-yl]-2-(methylamino)acetamide
CID 91501392
2-methanimidoyl-4-N-[7-methoxy-2-(3-phenylphenyl)-6-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]benzene-1,4-diamine
CID 90842997
3-[(2-phenylquinazolin-4-yl)amino]benzoic acid;hydrochloride
CID 2894714
[4-[2-(4-amino-3-methanimidoylanilino)-1,3-oxazol-5-yl]phenyl]-morpholin-4-ylmethanone
CID 89344364
N-[3-(morpholine-4-carbonylamino)phenyl]morpholine-4-carboxamide
CID 171576986
2-[3-[4-(4-amino-3-methanimidoylanilino)-6-morpholin-4-ylpyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide
CID 123207522
4-[4-(4-amino-3-methanimidoylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 143181247
4-N-[2-(3-fluoro-4-phenylphenyl)-7-methoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-yl]-2-methanimidoylbenzene-1,4-diamine
CID 143665379

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-amino-3-methanimidoylanilino)quinazolin-2-yl]phenyl]morpholine-4-carboxamide?
The IUPAC name of N-[3-[4-(4-amino-3-methanimidoylanilino)quinazolin-2-yl]phenyl]morpholine-4-carboxamide (CID 123568175) is N-[3-[4-(4-amino-3-methanimidoylanilino)quinazolin-2-yl]phenyl]morpholine-4-carboxamide.
What is the SMILES notation for N-[3-[4-(4-amino-3-methanimidoylanilino)quinazolin-2-yl]phenyl]morpholine-4-carboxamide?
The canonical SMILES for N-[3-[4-(4-amino-3-methanimidoylanilino)quinazolin-2-yl]phenyl]morpholine-4-carboxamide is [H]/N=C/c1cc(Nc2nc(-c3cccc(NC(=O)N4CCOCC4)c3)nc3ccccc23)ccc1N.
What is the InChIKey of N-[3-[4-(4-amino-3-methanimidoylanilino)quinazolin-2-yl]phenyl]morpholine-4-carboxamide?
The InChIKey is QBBPPGPBSLHXMW-JVWAILMASA-N. The full InChI is InChI=1S/C26H25N7O2/c27-16-18-15-20(8-9-22(18)28)29-25-21-6-1-2-7-23(21)31-24(32-25)17-4-3-5-19(14-17)30-26(34)33-10-12-35-13-11-33/h1-9,14-16,27H,10-13,28H2,(H,30,34)(H,29,31,32)/b27-16+.
What are the key properties of N-[3-[4-(4-amino-3-methanimidoylanilino)quinazolin-2-yl]phenyl]morpholine-4-carboxamide?
N-[3-[4-(4-amino-3-methanimidoylanilino)quinazolin-2-yl]phenyl]morpholine-4-carboxamide has a molecular weight of 467.53 g/mol, XLogP of 4.48, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(4-amino-3-methanimidoylanilino)quinazolin-2-yl]phenyl]morpholine-4-carboxamide is sourced from PubChem (CID 123568175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).