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

C28H28FN5O4 — CID 142788366

IUPAC4-[[3-(dimethylamino)-1-[3-[(2-fluoro-4-methoxybenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxylic acid
SMILESCOc1ccc(C(=O)Nc2cccc(C(CCN(C)C)Nc3ncnc4c(C(=O)O)cccc34)c2)c(F)c1
InChIInChI=1S/C28H28FN5O4/c1-34(2)13-12-24(33-26-21-8-5-9-22(28(36)37)25(21)30-16-31-26)17-6-4-7-18(14-17)32-27(35)20-11-10-19(38-3)15-23(20)29/h4-11,14-16,24H,12-13H2,1-3H3,(H,32,35)(H,36,37)(H,30,31,33)
InChIKeyRFIKUAAPLBCWMB-UHFFFAOYSA-N
MW517.56 g/mol
LogP4.83
Rot. Bonds10

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

4-[[3-(dimethylamino)-1-[3-[(2-fluoro-4-methoxybenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxylic acid (PubChem CID 142788366) has the molecular formula C28H28FN5O4 and a molecular weight of 517.56 g/mol. Its IUPAC name is 4-[[3-(dimethylamino)-1-[3-[(2-fluoro-4-methoxybenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxylic acid.

Molecular Properties

Compound Name4-[[3-(dimethylamino)-1-[3-[(2-fluoro-4-methoxybenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxylic acid
PubChem CID142788366
Molecular FormulaC28H28FN5O4
Molecular Weight517.56 g/mol
Exact Mass517.21
IUPAC Name4-[[3-(dimethylamino)-1-[3-[(2-fluoro-4-methoxybenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxylic acid
SMILESCOc1ccc(C(=O)Nc2cccc(C(CCN(C)C)Nc3ncnc4c(C(=O)O)cccc34)c2)c(F)c1
InChIInChI=1S/C28H28FN5O4/c1-34(2)13-12-24(33-26-21-8-5-9-22(28(36)37)25(21)30-16-31-26)17-6-4-7-18(14-17)32-27(35)20-11-10-19(38-3)15-23(20)29/h4-11,14-16,24H,12-13H2,1-3H3,(H,32,35)(H,36,37)(H,30,31,33)
InChIKeyRFIKUAAPLBCWMB-UHFFFAOYSA-N
XLogP4.83
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.56
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(dimethylamino)-1-[3-[(2-fluoro-4-methoxybenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxylic acid?
The IUPAC name of 4-[[3-(dimethylamino)-1-[3-[(2-fluoro-4-methoxybenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxylic acid (CID 142788366) is 4-[[3-(dimethylamino)-1-[3-[(2-fluoro-4-methoxybenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxylic acid.
What is the SMILES notation for 4-[[3-(dimethylamino)-1-[3-[(2-fluoro-4-methoxybenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxylic acid?
The canonical SMILES for 4-[[3-(dimethylamino)-1-[3-[(2-fluoro-4-methoxybenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxylic acid is COc1ccc(C(=O)Nc2cccc(C(CCN(C)C)Nc3ncnc4c(C(=O)O)cccc34)c2)c(F)c1.
What is the InChIKey of 4-[[3-(dimethylamino)-1-[3-[(2-fluoro-4-methoxybenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxylic acid?
The InChIKey is RFIKUAAPLBCWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN5O4/c1-34(2)13-12-24(33-26-21-8-5-9-22(28(36)37)25(21)30-16-31-26)17-6-4-7-18(14-17)32-27(35)20-11-10-19(38-3)15-23(20)29/h4-11,14-16,24H,12-13H2,1-3H3,(H,32,35)(H,36,37)(H,30,31,33).
What are the key properties of 4-[[3-(dimethylamino)-1-[3-[(2-fluoro-4-methoxybenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxylic acid?
4-[[3-(dimethylamino)-1-[3-[(2-fluoro-4-methoxybenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxylic acid has a molecular weight of 517.56 g/mol, XLogP of 4.83, 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-[(2-fluoro-4-methoxybenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxylic acid is sourced from PubChem (CID 142788366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).