4-amino-3-[4-(4-amino-8-carboxyquinazolin-6-yl)-2-fluorophenyl]-6-chloroquinazolin-3-ium-8-carboxylic acid

C24H15ClFN6O4+ — CID 123873844

IUPAC4-amino-3-[4-(4-amino-8-carboxyquinazolin-6-yl)-2-fluorophenyl]-6-chloroquinazolin-3-ium-8-carboxylic acid
SMILESNc1ncnc2c(C(=O)O)cc(-c3ccc(-[n+]4cnc5c(C(=O)O)cc(Cl)cc5c4N)c(F)c3)cc12
InChIInChI=1S/C24H14ClFN6O4/c25-12-6-14-20(16(7-12)24(35)36)31-9-32(22(14)28)18-2-1-10(5-17(18)26)11-3-13-19(15(4-11)23(33)34)29-8-30-21(13)27/h1-9,28H,(H4,27,29,30,33,34,35,36)/p+1
InChIKeyRBPIHLXRQPGDDY-UHFFFAOYSA-O
MW505.87 g/mol
LogP3.47
Rot. Bonds4

About 4-amino-3-[4-(4-amino-8-carboxyquinazolin-6-yl)-2-fluorophenyl]-6-chloroquinazolin-3-ium-8-carboxylic acid

4-amino-3-[4-(4-amino-8-carboxyquinazolin-6-yl)-2-fluorophenyl]-6-chloroquinazolin-3-ium-8-carboxylic acid (PubChem CID 123873844) has the molecular formula C24H15ClFN6O4+ and a molecular weight of 505.87 g/mol. Its IUPAC name is 4-amino-3-[4-(4-amino-8-carboxyquinazolin-6-yl)-2-fluorophenyl]-6-chloroquinazolin-3-ium-8-carboxylic acid.

Molecular Properties

Compound Name4-amino-3-[4-(4-amino-8-carboxyquinazolin-6-yl)-2-fluorophenyl]-6-chloroquinazolin-3-ium-8-carboxylic acid
PubChem CID123873844
Molecular FormulaC24H15ClFN6O4+
Molecular Weight505.87 g/mol
Exact Mass505.08
IUPAC Name4-amino-3-[4-(4-amino-8-carboxyquinazolin-6-yl)-2-fluorophenyl]-6-chloroquinazolin-3-ium-8-carboxylic acid
SMILESNc1ncnc2c(C(=O)O)cc(-c3ccc(-[n+]4cnc5c(C(=O)O)cc(Cl)cc5c4N)c(F)c3)cc12
InChIInChI=1S/C24H14ClFN6O4/c25-12-6-14-20(16(7-12)24(35)36)31-9-32(22(14)28)18-2-1-10(5-17(18)26)11-3-13-19(15(4-11)23(33)34)29-8-30-21(13)27/h1-9,28H,(H4,27,29,30,33,34,35,36)/p+1
InChIKeyRBPIHLXRQPGDDY-UHFFFAOYSA-O
XLogP3.47
TPSA169.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.87
LogP ≤ 53.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-amino-3-[4-(4-amino-8-carboxyquinazolin-6-yl)-2-fluorophenyl]-6-chloroquinazolin-3-ium-8-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-Chloranyl-4-Phenyl-2-Piperidin-1-Yl-Quinoline-3-Carboxylic Acid
CID 71556223
5-(3-Chlorophenylamino)benzo[c][2,6]naphthyridine-7-carboxylic acid
CID 50941395
5-(3-Chloroanilino)benzo[c][2,6]naphthyridine-9-carboxylic acid
CID 50941397
6-Chloro-8-methyl-4-phenyl-2-piperidin-1-yl-quinoline-3-carboxylic acid
CID 71556493
4-[4-([6-[Bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino)piperidin-1-yl]benzoic acid
CID 118916039
4-[2-[4-([6-[Bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino)piperidin-1-yl]ethyl]benzoic acid
CID 118916085
4-[[4-[[6-[Bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]benzoic acid
CID 118916169
3-[[4-([6-[Bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino)piperidin-1-yl]methyl]benzoic acid
CID 118916191
US9969749, Example 1-37
CID 130446833
4-[(3-Chloro-4-fluorophenyl)amino]quinazoline-6-carboxylic acid
CID 145874270
3-[2-[4-[[6-[Bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]ethyl]benzoic acid
CID 118916204
3-[([6-[Bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino)methyl]benzoic acid
CID 118916218

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[4-(4-amino-8-carboxyquinazolin-6-yl)-2-fluorophenyl]-6-chloroquinazolin-3-ium-8-carboxylic acid?
The IUPAC name of 4-amino-3-[4-(4-amino-8-carboxyquinazolin-6-yl)-2-fluorophenyl]-6-chloroquinazolin-3-ium-8-carboxylic acid (CID 123873844) is 4-amino-3-[4-(4-amino-8-carboxyquinazolin-6-yl)-2-fluorophenyl]-6-chloroquinazolin-3-ium-8-carboxylic acid.
What is the SMILES notation for 4-amino-3-[4-(4-amino-8-carboxyquinazolin-6-yl)-2-fluorophenyl]-6-chloroquinazolin-3-ium-8-carboxylic acid?
The canonical SMILES for 4-amino-3-[4-(4-amino-8-carboxyquinazolin-6-yl)-2-fluorophenyl]-6-chloroquinazolin-3-ium-8-carboxylic acid is Nc1ncnc2c(C(=O)O)cc(-c3ccc(-[n+]4cnc5c(C(=O)O)cc(Cl)cc5c4N)c(F)c3)cc12.
What is the InChIKey of 4-amino-3-[4-(4-amino-8-carboxyquinazolin-6-yl)-2-fluorophenyl]-6-chloroquinazolin-3-ium-8-carboxylic acid?
The InChIKey is RBPIHLXRQPGDDY-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H14ClFN6O4/c25-12-6-14-20(16(7-12)24(35)36)31-9-32(22(14)28)18-2-1-10(5-17(18)26)11-3-13-19(15(4-11)23(33)34)29-8-30-21(13)27/h1-9,28H,(H4,27,29,30,33,34,35,36)/p+1.
What are the key properties of 4-amino-3-[4-(4-amino-8-carboxyquinazolin-6-yl)-2-fluorophenyl]-6-chloroquinazolin-3-ium-8-carboxylic acid?
4-amino-3-[4-(4-amino-8-carboxyquinazolin-6-yl)-2-fluorophenyl]-6-chloroquinazolin-3-ium-8-carboxylic acid has a molecular weight of 505.87 g/mol, XLogP of 3.47, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[4-(4-amino-8-carboxyquinazolin-6-yl)-2-fluorophenyl]-6-chloroquinazolin-3-ium-8-carboxylic acid is sourced from PubChem (CID 123873844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).