N-[3-[4-(4-amino-3-methanimidoylanilino)quinazolin-2-yl]cyclohepta-1,3,6-trien-1-yl]-2-(methylamino)acetamide

C25H25N7O — CID 91501392

IUPACN-[3-[4-(4-amino-3-methanimidoylanilino)quinazolin-2-yl]cyclohepta-1,3,6-trien-1-yl]-2-(methylamino)acetamide
SMILES[H]/N=C/c1cc(Nc2nc(C3=CCC=CC(NC(=O)CNC)=C3)nc3ccccc23)ccc1N
InChIInChI=1S/C25H25N7O/c1-28-15-23(33)29-18-7-3-2-6-16(12-18)24-31-22-9-5-4-8-20(22)25(32-24)30-19-10-11-21(27)17(13-19)14-26/h3-14,26,28H,2,15,27H2,1H3,(H,29,33)(H,30,31,32)/b26-14+
InChIKeyOHMVRSMGUQAVJI-VULFUBBASA-N
MW439.52 g/mol
LogP3.52
Rot. Bonds7

About N-[3-[4-(4-amino-3-methanimidoylanilino)quinazolin-2-yl]cyclohepta-1,3,6-trien-1-yl]-2-(methylamino)acetamide

N-[3-[4-(4-amino-3-methanimidoylanilino)quinazolin-2-yl]cyclohepta-1,3,6-trien-1-yl]-2-(methylamino)acetamide (PubChem CID 91501392) has the molecular formula C25H25N7O and a molecular weight of 439.52 g/mol. Its IUPAC name is N-[3-[4-(4-amino-3-methanimidoylanilino)quinazolin-2-yl]cyclohepta-1,3,6-trien-1-yl]-2-(methylamino)acetamide.

Molecular Properties

Compound NameN-[3-[4-(4-amino-3-methanimidoylanilino)quinazolin-2-yl]cyclohepta-1,3,6-trien-1-yl]-2-(methylamino)acetamide
PubChem CID91501392
Molecular FormulaC25H25N7O
Molecular Weight439.52 g/mol
Exact Mass439.21
IUPAC NameN-[3-[4-(4-amino-3-methanimidoylanilino)quinazolin-2-yl]cyclohepta-1,3,6-trien-1-yl]-2-(methylamino)acetamide
SMILES[H]/N=C/c1cc(Nc2nc(C3=CCC=CC(NC(=O)CNC)=C3)nc3ccccc23)ccc1N
InChIInChI=1S/C25H25N7O/c1-28-15-23(33)29-18-7-3-2-6-16(12-18)24-31-22-9-5-4-8-20(22)25(32-24)30-19-10-11-21(27)17(13-19)14-26/h3-14,26,28H,2,15,27H2,1H3,(H,29,33)(H,30,31,32)/b26-14+
InChIKeyOHMVRSMGUQAVJI-VULFUBBASA-N
XLogP3.52
TPSA128.81 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 53.52
H-Bond Donors ≤ 55
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

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]phenyl]morpholine-4-carboxamide
CID 123568175
2-(methylamino)-N-[2-[4-[(2-methyl-1,3-dihydroindazol-5-yl)amino]quinazolin-2-yl]phenyl]acetamide
CID 143303445
2-[3-[4-(4-amino-3-methanimidoylanilino)-5-methylpyrimidin-2-yl]-5-fluorophenoxy]-N-cyclopropylacetamide
CID 153205189
2-methanimidoyl-4-N-[7-methoxy-2-(3-phenylphenyl)-6-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]benzene-1,4-diamine
CID 90842997
methyl 2-amino-4-(4-amino-3-methanimidoylanilino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 143557169
phenyl N-(4-amino-3-methanimidoylphenyl)carbamate
CID 167447123
N-(4-amino-3-methanimidoylphenyl)-6-methyl-2-oxo-4-quinolin-5-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 142979674
N-[6-[3-(4-amino-3-methanimidoylanilino)indazol-1-yl]-2-pyridinyl]-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-azepine-6-carboxamide
CID 167446704
2-(dimethylamino)-N-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]-3-methylcyclohexa-1,5-dien-1-yl]acetamide
CID 118214135
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
4-(4-amino-3-methanimidoylanilino)-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 144595046

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-amino-3-methanimidoylanilino)quinazolin-2-yl]cyclohepta-1,3,6-trien-1-yl]-2-(methylamino)acetamide?
The IUPAC name of N-[3-[4-(4-amino-3-methanimidoylanilino)quinazolin-2-yl]cyclohepta-1,3,6-trien-1-yl]-2-(methylamino)acetamide (CID 91501392) is N-[3-[4-(4-amino-3-methanimidoylanilino)quinazolin-2-yl]cyclohepta-1,3,6-trien-1-yl]-2-(methylamino)acetamide.
What is the SMILES notation for N-[3-[4-(4-amino-3-methanimidoylanilino)quinazolin-2-yl]cyclohepta-1,3,6-trien-1-yl]-2-(methylamino)acetamide?
The canonical SMILES for N-[3-[4-(4-amino-3-methanimidoylanilino)quinazolin-2-yl]cyclohepta-1,3,6-trien-1-yl]-2-(methylamino)acetamide is [H]/N=C/c1cc(Nc2nc(C3=CCC=CC(NC(=O)CNC)=C3)nc3ccccc23)ccc1N.
What is the InChIKey of N-[3-[4-(4-amino-3-methanimidoylanilino)quinazolin-2-yl]cyclohepta-1,3,6-trien-1-yl]-2-(methylamino)acetamide?
The InChIKey is OHMVRSMGUQAVJI-VULFUBBASA-N. The full InChI is InChI=1S/C25H25N7O/c1-28-15-23(33)29-18-7-3-2-6-16(12-18)24-31-22-9-5-4-8-20(22)25(32-24)30-19-10-11-21(27)17(13-19)14-26/h3-14,26,28H,2,15,27H2,1H3,(H,29,33)(H,30,31,32)/b26-14+.
What are the key properties of N-[3-[4-(4-amino-3-methanimidoylanilino)quinazolin-2-yl]cyclohepta-1,3,6-trien-1-yl]-2-(methylamino)acetamide?
N-[3-[4-(4-amino-3-methanimidoylanilino)quinazolin-2-yl]cyclohepta-1,3,6-trien-1-yl]-2-(methylamino)acetamide has a molecular weight of 439.52 g/mol, XLogP of 3.52, 7 rotatable bonds, 5 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]cyclohepta-1,3,6-trien-1-yl]-2-(methylamino)acetamide is sourced from PubChem (CID 91501392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).