3-[2-[3-(diethylamino)propylamino]quinazolin-6-yl]-N-[4-fluoro-3-[(2-methoxyacetyl)amino]phenyl]-4-methylbenzamide

C32H37FN6O3 — CID 58829135

IUPAC3-[2-[3-(diethylamino)propylamino]quinazolin-6-yl]-N-[4-fluoro-3-[(2-methoxyacetyl)amino]phenyl]-4-methylbenzamide
SMILESCCN(CC)CCCNc1ncc2cc(-c3cc(C(=O)Nc4ccc(F)c(NC(=O)COC)c4)ccc3C)ccc2n1
InChIInChI=1S/C32H37FN6O3/c1-5-39(6-2)15-7-14-34-32-35-19-24-16-22(10-13-28(24)38-32)26-17-23(9-8-21(26)3)31(41)36-25-11-12-27(33)29(18-25)37-30(40)20-42-4/h8-13,16-19H,5-7,14-15,20H2,1-4H3,(H,36,41)(H,37,40)(H,34,35,38)
InChIKeyWCLJZYKLRXVNBO-UHFFFAOYSA-N
MW572.69 g/mol
LogP5.73
Rot. Bonds13

About 3-[2-[3-(diethylamino)propylamino]quinazolin-6-yl]-N-[4-fluoro-3-[(2-methoxyacetyl)amino]phenyl]-4-methylbenzamide

3-[2-[3-(diethylamino)propylamino]quinazolin-6-yl]-N-[4-fluoro-3-[(2-methoxyacetyl)amino]phenyl]-4-methylbenzamide (PubChem CID 58829135) has the molecular formula C32H37FN6O3 and a molecular weight of 572.69 g/mol. Its IUPAC name is 3-[2-[3-(diethylamino)propylamino]quinazolin-6-yl]-N-[4-fluoro-3-[(2-methoxyacetyl)amino]phenyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[2-[3-(diethylamino)propylamino]quinazolin-6-yl]-N-[4-fluoro-3-[(2-methoxyacetyl)amino]phenyl]-4-methylbenzamide
PubChem CID58829135
Molecular FormulaC32H37FN6O3
Molecular Weight572.69 g/mol
Exact Mass572.29
IUPAC Name3-[2-[3-(diethylamino)propylamino]quinazolin-6-yl]-N-[4-fluoro-3-[(2-methoxyacetyl)amino]phenyl]-4-methylbenzamide
SMILESCCN(CC)CCCNc1ncc2cc(-c3cc(C(=O)Nc4ccc(F)c(NC(=O)COC)c4)ccc3C)ccc2n1
InChIInChI=1S/C32H37FN6O3/c1-5-39(6-2)15-7-14-34-32-35-19-24-16-22(10-13-28(24)38-32)26-17-23(9-8-21(26)3)31(41)36-25-11-12-27(33)29(18-25)37-30(40)20-42-4/h8-13,16-19H,5-7,14-15,20H2,1-4H3,(H,36,41)(H,37,40)(H,34,35,38)
InChIKeyWCLJZYKLRXVNBO-UHFFFAOYSA-N
XLogP5.73
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.69
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[3-(diethylamino)propylamino]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 58829132
N-[3-[2-[3-(diethylamino)propylamino]quinazolin-6-yl]-4-methylphenyl]-3,5-bis(trifluoromethyl)benzamide
CID 58829144
N-[2-[[2-(diethylamino)acetyl]amino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide
CID 15991575
3-(2-aminoquinazolin-6-yl)-N-(2-fluoro-5-methylphenyl)-4-methylbenzamide
CID 58829952
N-[3-acetamido-4-[(1R)-1-cyclopropylethoxy]phenyl]-4-methyl-3-[2-(3-morpholin-4-ylpropylamino)quinazolin-6-yl]benzamide
CID 58829713
ethyl 3,3-dimethyl-6-[[4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzoyl]amino]-2H-indole-1-carboxylate
CID 58829054
N-cyclopropyl-3-[2-[2-(ethylamino)ethylamino]quinazolin-6-yl]-4-methylbenzamide
CID 71273125
3-(2-aminoquinazolin-6-yl)-N-(2,4-difluorophenyl)-4-methylbenzamide
CID 58829783
N-[6-(2,6-dichlorophenyl)quinazolin-2-yl]-N',N'-diethylpropane-1,3-diamine
CID 58829176
N-cyclopropyl-4-methyl-3-[2-[2-(propan-2-ylamino)ethylamino]quinazolin-6-yl]benzamide
CID 58829322
2-fluoro-N-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-5-(trifluoromethyl)benzamide
CID 58829062
N-[2-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide
CID 58830060

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(diethylamino)propylamino]quinazolin-6-yl]-N-[4-fluoro-3-[(2-methoxyacetyl)amino]phenyl]-4-methylbenzamide?
The IUPAC name of 3-[2-[3-(diethylamino)propylamino]quinazolin-6-yl]-N-[4-fluoro-3-[(2-methoxyacetyl)amino]phenyl]-4-methylbenzamide (CID 58829135) is 3-[2-[3-(diethylamino)propylamino]quinazolin-6-yl]-N-[4-fluoro-3-[(2-methoxyacetyl)amino]phenyl]-4-methylbenzamide.
What is the SMILES notation for 3-[2-[3-(diethylamino)propylamino]quinazolin-6-yl]-N-[4-fluoro-3-[(2-methoxyacetyl)amino]phenyl]-4-methylbenzamide?
The canonical SMILES for 3-[2-[3-(diethylamino)propylamino]quinazolin-6-yl]-N-[4-fluoro-3-[(2-methoxyacetyl)amino]phenyl]-4-methylbenzamide is CCN(CC)CCCNc1ncc2cc(-c3cc(C(=O)Nc4ccc(F)c(NC(=O)COC)c4)ccc3C)ccc2n1.
What is the InChIKey of 3-[2-[3-(diethylamino)propylamino]quinazolin-6-yl]-N-[4-fluoro-3-[(2-methoxyacetyl)amino]phenyl]-4-methylbenzamide?
The InChIKey is WCLJZYKLRXVNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN6O3/c1-5-39(6-2)15-7-14-34-32-35-19-24-16-22(10-13-28(24)38-32)26-17-23(9-8-21(26)3)31(41)36-25-11-12-27(33)29(18-25)37-30(40)20-42-4/h8-13,16-19H,5-7,14-15,20H2,1-4H3,(H,36,41)(H,37,40)(H,34,35,38).
What are the key properties of 3-[2-[3-(diethylamino)propylamino]quinazolin-6-yl]-N-[4-fluoro-3-[(2-methoxyacetyl)amino]phenyl]-4-methylbenzamide?
3-[2-[3-(diethylamino)propylamino]quinazolin-6-yl]-N-[4-fluoro-3-[(2-methoxyacetyl)amino]phenyl]-4-methylbenzamide has a molecular weight of 572.69 g/mol, XLogP of 5.73, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(diethylamino)propylamino]quinazolin-6-yl]-N-[4-fluoro-3-[(2-methoxyacetyl)amino]phenyl]-4-methylbenzamide is sourced from PubChem (CID 58829135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).