5-(3-fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid

C18H11FN4O2 — CID 53319610

IUPAC5-(3-fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(Nc1cccc(F)c1)c1ncncc12
InChIInChI=1S/C18H11FN4O2/c19-11-2-1-3-12(7-11)22-17-16-14(8-20-9-21-16)13-5-4-10(18(24)25)6-15(13)23-17/h1-9H,(H,22,23)(H,24,25)
InChIKeyALJWJLNJTKZLHY-UHFFFAOYSA-N
MW334.31 g/mol
LogP3.76
Rot. Bonds3

About 5-(3-fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid

5-(3-fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid (PubChem CID 53319610) has the molecular formula C18H11FN4O2 and a molecular weight of 334.31 g/mol. Its IUPAC name is 5-(3-fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid.

Molecular Properties

Compound Name5-(3-fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
PubChem CID53319610
Molecular FormulaC18H11FN4O2
Molecular Weight334.31 g/mol
Exact Mass334.09
IUPAC Name5-(3-fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(Nc1cccc(F)c1)c1ncncc12
InChIInChI=1S/C18H11FN4O2/c19-11-2-1-3-12(7-11)22-17-16-14(8-20-9-21-16)13-5-4-10(18(24)25)6-15(13)23-17/h1-9H,(H,22,23)(H,24,25)
InChIKeyALJWJLNJTKZLHY-UHFFFAOYSA-N
XLogP3.76
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.31
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

Silmitasertib
CID 24748573
5-(3-Ethynylphenylamino)pyrimido(4,5-c)quinoline-8-carboxylic acid
CID 53326156
CX-5279
CID 72200387
3-(Cyclopropylamino)-5-(3-(trifluoromethyl)phenylamino)pyrimido(4,5-c)quinoline-8-carboxylic acid
CID 49779959
3-(Cyclopropylamino)-5-phenylpyrimido[4,5-c]quinoline-8-carboxylic acid
CID 25222170
5-[(4-Chlorophenyl)amino]benzo[c]2,6-naphthyridine-8-carboxylic acid
CID 50942446
Methyl 3-[(2-pyridin-4-ylquinazolin-4-yl)amino]benzoate
CID 1418188
3-(2-Pyridin-3-yl-quinazolin-4-ylamino)-benzoic acid methyl ester
CID 1186125
3-[(6-Methylquinazolin-4-yl)amino]benzoic acid
CID 735129
2-{[2-(Quinolin-6-ylamino)pyrimidin-4-yl]amino}benzoic acid
CID 23647266
3-{[2-(Phenylamino)pyrimidin-4-yl]amino}naphthalene-2-carboxylic acid
CID 23647267
Bisanilinopyrimidine, 3r
CID 70702129

Frequently Asked Questions

What is the IUPAC name of 5-(3-fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid?
The IUPAC name of 5-(3-fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid (CID 53319610) is 5-(3-fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid.
What is the SMILES notation for 5-(3-fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid?
The canonical SMILES for 5-(3-fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid is O=C(O)c1ccc2c(c1)nc(Nc1cccc(F)c1)c1ncncc12.
What is the InChIKey of 5-(3-fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid?
The InChIKey is ALJWJLNJTKZLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11FN4O2/c19-11-2-1-3-12(7-11)22-17-16-14(8-20-9-21-16)13-5-4-10(18(24)25)6-15(13)23-17/h1-9H,(H,22,23)(H,24,25).
What are the key properties of 5-(3-fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid?
5-(3-fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid has a molecular weight of 334.31 g/mol, XLogP of 3.76, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid is sourced from PubChem (CID 53319610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).