N-(2,2-difluoro-1,3-benzodioxol-4-yl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine

C23H24F2N4O5 — CID 5330191

IUPACN-(2,2-difluoro-1,3-benzodioxol-4-yl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
SMILESCOc1cc2c(Nc3cccc4c3OC(F)(F)O4)ncnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C23H24F2N4O5/c1-30-19-12-15-17(13-20(19)32-9-3-6-29-7-10-31-11-8-29)26-14-27-22(15)28-16-4-2-5-18-21(16)34-23(24,25)33-18/h2,4-5,12-14H,3,6-11H2,1H3,(H,26,27,28)
InChIKeyFAHZCDZKARBAIS-UHFFFAOYSA-N
MW474.46 g/mol
LogP3.80
Rot. Bonds8

About N-(2,2-difluoro-1,3-benzodioxol-4-yl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine

N-(2,2-difluoro-1,3-benzodioxol-4-yl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine (PubChem CID 5330191) has the molecular formula C23H24F2N4O5 and a molecular weight of 474.46 g/mol. Its IUPAC name is N-(2,2-difluoro-1,3-benzodioxol-4-yl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine.

Molecular Properties

Compound NameN-(2,2-difluoro-1,3-benzodioxol-4-yl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
PubChem CID5330191
Molecular FormulaC23H24F2N4O5
Molecular Weight474.46 g/mol
Exact Mass474.17
IUPAC NameN-(2,2-difluoro-1,3-benzodioxol-4-yl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
SMILESCOc1cc2c(Nc3cccc4c3OC(F)(F)O4)ncnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C23H24F2N4O5/c1-30-19-12-15-17(13-20(19)32-9-3-6-29-7-10-31-11-8-29)26-14-27-22(15)28-16-4-2-5-18-21(16)34-23(24,25)33-18/h2,4-5,12-14H,3,6-11H2,1H3,(H,26,27,28)
InChIKeyFAHZCDZKARBAIS-UHFFFAOYSA-N
XLogP3.80
TPSA87.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.46
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

6-methoxy-N-(2-methoxyphenyl)-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 5330171
N-(2,3-dimethyl-1H-indol-7-yl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 68741831
N-(1,3-benzodioxol-4-yl)-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine
CID 10296738
6-methoxy-N-(5-methyl-2-pyridinyl)-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 142051918
7-methoxy-6-(3-morpholin-4-ylpropoxy)-N-pyridin-3-ylquinazolin-4-amine
CID 151014604
N-(4-bromo-2,6-difluorophenyl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 21260290
N-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 71614729
7-methoxy-N-(3-methyl-4-phosphanylphenyl)-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 170088513
N-(2-aminophenyl)-4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]benzamide
CID 71471023
N-(1H-indol-6-yl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 22030892
N-[4-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]phenyl]-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 141309114
ethane;methane;2-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-1,3-thiazole-4-carboxylic acid
CID 142104621

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-4-yl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine?
The IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-4-yl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine (CID 5330191) is N-(2,2-difluoro-1,3-benzodioxol-4-yl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine.
What is the SMILES notation for N-(2,2-difluoro-1,3-benzodioxol-4-yl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine?
The canonical SMILES for N-(2,2-difluoro-1,3-benzodioxol-4-yl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine is COc1cc2c(Nc3cccc4c3OC(F)(F)O4)ncnc2cc1OCCCN1CCOCC1.
What is the InChIKey of N-(2,2-difluoro-1,3-benzodioxol-4-yl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine?
The InChIKey is FAHZCDZKARBAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N4O5/c1-30-19-12-15-17(13-20(19)32-9-3-6-29-7-10-31-11-8-29)26-14-27-22(15)28-16-4-2-5-18-21(16)34-23(24,25)33-18/h2,4-5,12-14H,3,6-11H2,1H3,(H,26,27,28).
What are the key properties of N-(2,2-difluoro-1,3-benzodioxol-4-yl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine?
N-(2,2-difluoro-1,3-benzodioxol-4-yl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine has a molecular weight of 474.46 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-1,3-benzodioxol-4-yl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine is sourced from PubChem (CID 5330191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).