4-[[2-(dimethylamino)-1-[3-[(3-fluoro-4-methoxybenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxylic acid

C27H26FN5O4 — CID 142788365

IUPAC4-[[2-(dimethylamino)-1-[3-[(3-fluoro-4-methoxybenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxylic acid
SMILESCOc1ccc(C(=O)Nc2cccc(C(CN(C)C)Nc3ncnc4c(C(=O)O)cccc34)c2)cc1F
InChIInChI=1S/C27H26FN5O4/c1-33(2)14-22(32-25-19-8-5-9-20(27(35)36)24(19)29-15-30-25)16-6-4-7-18(12-16)31-26(34)17-10-11-23(37-3)21(28)13-17/h4-13,15,22H,14H2,1-3H3,(H,31,34)(H,35,36)(H,29,30,32)
InChIKeyRYTMDQYJSHWUBT-UHFFFAOYSA-N
MW503.53 g/mol
LogP4.44
Rot. Bonds9

About 4-[[2-(dimethylamino)-1-[3-[(3-fluoro-4-methoxybenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxylic acid

4-[[2-(dimethylamino)-1-[3-[(3-fluoro-4-methoxybenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxylic acid (PubChem CID 142788365) has the molecular formula C27H26FN5O4 and a molecular weight of 503.53 g/mol. Its IUPAC name is 4-[[2-(dimethylamino)-1-[3-[(3-fluoro-4-methoxybenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(dimethylamino)-1-[3-[(3-fluoro-4-methoxybenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxylic acid
PubChem CID142788365
Molecular FormulaC27H26FN5O4
Molecular Weight503.53 g/mol
Exact Mass503.20
IUPAC Name4-[[2-(dimethylamino)-1-[3-[(3-fluoro-4-methoxybenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxylic acid
SMILESCOc1ccc(C(=O)Nc2cccc(C(CN(C)C)Nc3ncnc4c(C(=O)O)cccc34)c2)cc1F
InChIInChI=1S/C27H26FN5O4/c1-33(2)14-22(32-25-19-8-5-9-20(27(35)36)24(19)29-15-30-25)16-6-4-7-18(12-16)31-26(34)17-10-11-23(37-3)21(28)13-17/h4-13,15,22H,14H2,1-3H3,(H,31,34)(H,35,36)(H,29,30,32)
InChIKeyRYTMDQYJSHWUBT-UHFFFAOYSA-N
XLogP4.44
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.53
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[2-(dimethylamino)-1-[3-[(3-fluoro-4-methoxybenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxylic acid with MolForge

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Related Compounds

4-[[3-(dimethylamino)-1-[3-[(3-fluoro-4-methoxybenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxamide
CID 66764028
3-fluoro-4-methoxy-N-[3-[(1R)-1-(quinazolin-4-ylamino)ethyl]phenyl]benzamide
CID 141272066
4-[[(1S)-2-(dimethylamino)-1-(3-fluorophenyl)ethyl]amino]-6-methoxyquinazoline-8-carboxylic acid
CID 140638619
4-[[(1R)-1-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]ethyl]amino]quinazoline-8-carboxylic acid
CID 142788362
4-[[(1R)-1-[3-[(5,6-dimethoxypyridine-3-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide
CID 46869254
N-[3-[1-amino-3-(dimethylamino)propyl]phenyl]-3-fluoro-4-methoxybenzamide
CID 141272113
4-[[1-[3-[(2,3-difluorobenzoyl)amino]phenyl]-3-methoxypropyl]amino]quinazoline-8-carboxamide
CID 66763379
4-[[1-[3-[(2,4-difluorobenzoyl)amino]phenyl]-3-methoxypropyl]amino]quinazoline-8-carboxamide
CID 46868957
4-[[4-hydroxy-1-[3-[(4-methoxybenzoyl)amino]phenyl]butyl]amino]quinazoline-8-carboxamide
CID 66763084
4-[[(1S)-2-(ethylamino)-1-(3-fluorophenyl)ethyl]amino]quinazoline-8-carboxylic acid
CID 140576302
4-[1-[3-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]ethylamino]quinazoline-8-carboxylic acid
CID 66763704
4-[[(1R)-2-(methylamino)-1-phenylethyl]amino]quinazoline-8-carboxylic acid
CID 140638523

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(dimethylamino)-1-[3-[(3-fluoro-4-methoxybenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxylic acid?
The IUPAC name of 4-[[2-(dimethylamino)-1-[3-[(3-fluoro-4-methoxybenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxylic acid (CID 142788365) is 4-[[2-(dimethylamino)-1-[3-[(3-fluoro-4-methoxybenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxylic acid.
What is the SMILES notation for 4-[[2-(dimethylamino)-1-[3-[(3-fluoro-4-methoxybenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxylic acid?
The canonical SMILES for 4-[[2-(dimethylamino)-1-[3-[(3-fluoro-4-methoxybenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxylic acid is COc1ccc(C(=O)Nc2cccc(C(CN(C)C)Nc3ncnc4c(C(=O)O)cccc34)c2)cc1F.
What is the InChIKey of 4-[[2-(dimethylamino)-1-[3-[(3-fluoro-4-methoxybenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxylic acid?
The InChIKey is RYTMDQYJSHWUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O4/c1-33(2)14-22(32-25-19-8-5-9-20(27(35)36)24(19)29-15-30-25)16-6-4-7-18(12-16)31-26(34)17-10-11-23(37-3)21(28)13-17/h4-13,15,22H,14H2,1-3H3,(H,31,34)(H,35,36)(H,29,30,32).
What are the key properties of 4-[[2-(dimethylamino)-1-[3-[(3-fluoro-4-methoxybenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxylic acid?
4-[[2-(dimethylamino)-1-[3-[(3-fluoro-4-methoxybenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxylic acid has a molecular weight of 503.53 g/mol, XLogP of 4.44, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(dimethylamino)-1-[3-[(3-fluoro-4-methoxybenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxylic acid is sourced from PubChem (CID 142788365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).