4-[[3-(dimethylamino)-1-[3-[(3-fluoro-4-methoxybenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxamide

C28H29FN6O3 — CID 66764028

IUPAC4-[[3-(dimethylamino)-1-[3-[(3-fluoro-4-methoxybenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxamide
SMILESCOc1ccc(C(=O)Nc2cccc(C(CCN(C)C)Nc3ncnc4c(C(N)=O)cccc34)c2)cc1F
InChIInChI=1S/C28H29FN6O3/c1-35(2)13-12-23(34-27-21-9-5-8-20(26(30)36)25(21)31-16-32-27)17-6-4-7-19(14-17)33-28(37)18-10-11-24(38-3)22(29)15-18/h4-11,14-16,23H,12-13H2,1-3H3,(H2,30,36)(H,33,37)(H,31,32,34)
InChIKeyFPDMCBWYLQMASE-UHFFFAOYSA-N
MW516.58 g/mol
LogP4.23
Rot. Bonds10

About 4-[[3-(dimethylamino)-1-[3-[(3-fluoro-4-methoxybenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxamide

4-[[3-(dimethylamino)-1-[3-[(3-fluoro-4-methoxybenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxamide (PubChem CID 66764028) has the molecular formula C28H29FN6O3 and a molecular weight of 516.58 g/mol. Its IUPAC name is 4-[[3-(dimethylamino)-1-[3-[(3-fluoro-4-methoxybenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[[3-(dimethylamino)-1-[3-[(3-fluoro-4-methoxybenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxamide
PubChem CID66764028
Molecular FormulaC28H29FN6O3
Molecular Weight516.58 g/mol
Exact Mass516.23
IUPAC Name4-[[3-(dimethylamino)-1-[3-[(3-fluoro-4-methoxybenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxamide
SMILESCOc1ccc(C(=O)Nc2cccc(C(CCN(C)C)Nc3ncnc4c(C(N)=O)cccc34)c2)cc1F
InChIInChI=1S/C28H29FN6O3/c1-35(2)13-12-23(34-27-21-9-5-8-20(26(30)36)25(21)31-16-32-27)17-6-4-7-19(14-17)33-28(37)18-10-11-24(38-3)22(29)15-18/h4-11,14-16,23H,12-13H2,1-3H3,(H2,30,36)(H,33,37)(H,31,32,34)
InChIKeyFPDMCBWYLQMASE-UHFFFAOYSA-N
XLogP4.23
TPSA122.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.58
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[3-(dimethylamino)-1-[3-[(3-fluoro-4-methoxybenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxamide with MolForge

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Related Compounds

4-[[2-(dimethylamino)-1-[3-[(3-fluoro-4-methoxybenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxylic acid
CID 142788365
4-[[1-[3-[(2,3-difluorobenzoyl)amino]phenyl]-3-methoxypropyl]amino]quinazoline-8-carboxamide
CID 66763379
4-[[4-hydroxy-1-[3-[(4-methoxybenzoyl)amino]phenyl]butyl]amino]quinazoline-8-carboxamide
CID 66763084
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-[(2,4-difluorobenzoyl)amino]phenyl]-3-methoxypropyl]amino]quinazoline-8-carboxamide
CID 46868957
4-[[3-(but-3-enylamino)-1-[3-[(4-methoxybenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxamide
CID 66763853
3-fluoro-4-methoxy-N-[3-[(1R)-1-(quinazolin-4-ylamino)ethyl]phenyl]benzamide
CID 141272066
4-[[2-amino-1-(3,4-dimethoxyphenyl)ethyl]amino]quinazoline-8-carboxamide
CID 46869252
4-[[(1R)-1-[3-[(2-fluoro-4-methoxybenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide
CID 66763046
4-[1-[3-[(2,3,5-trifluoro-4-methoxybenzoyl)amino]phenyl]ethylamino]quinazoline-8-carboxamide
CID 87139027
4-[[(1S)-2-(azetidin-1-yl)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]quinazoline-8-carboxamide
CID 67607088

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(dimethylamino)-1-[3-[(3-fluoro-4-methoxybenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxamide?
The IUPAC name of 4-[[3-(dimethylamino)-1-[3-[(3-fluoro-4-methoxybenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxamide (CID 66764028) is 4-[[3-(dimethylamino)-1-[3-[(3-fluoro-4-methoxybenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[[3-(dimethylamino)-1-[3-[(3-fluoro-4-methoxybenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxamide?
The canonical SMILES for 4-[[3-(dimethylamino)-1-[3-[(3-fluoro-4-methoxybenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxamide is COc1ccc(C(=O)Nc2cccc(C(CCN(C)C)Nc3ncnc4c(C(N)=O)cccc34)c2)cc1F.
What is the InChIKey of 4-[[3-(dimethylamino)-1-[3-[(3-fluoro-4-methoxybenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxamide?
The InChIKey is FPDMCBWYLQMASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN6O3/c1-35(2)13-12-23(34-27-21-9-5-8-20(26(30)36)25(21)31-16-32-27)17-6-4-7-19(14-17)33-28(37)18-10-11-24(38-3)22(29)15-18/h4-11,14-16,23H,12-13H2,1-3H3,(H2,30,36)(H,33,37)(H,31,32,34).
What are the key properties of 4-[[3-(dimethylamino)-1-[3-[(3-fluoro-4-methoxybenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxamide?
4-[[3-(dimethylamino)-1-[3-[(3-fluoro-4-methoxybenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxamide has a molecular weight of 516.58 g/mol, XLogP of 4.23, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(dimethylamino)-1-[3-[(3-fluoro-4-methoxybenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxamide is sourced from PubChem (CID 66764028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).