5-(4-fluoro-3-methylanilino)-3-(2-pyridin-4-ylethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid

C26H20FN5O2 — CID 159702363

IUPAC5-(4-fluoro-3-methylanilino)-3-(2-pyridin-4-ylethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid
SMILESCc1cc(Nc2nc3cc(C(=O)O)ccc3c3cnc(CCc4ccncc4)nc23)ccc1F
InChIInChI=1S/C26H20FN5O2/c1-15-12-18(4-6-21(15)27)30-25-24-20(19-5-3-17(26(33)34)13-22(19)31-25)14-29-23(32-24)7-2-16-8-10-28-11-9-16/h3-6,8-14H,2,7H2,1H3,(H,30,31)(H,33,34)
InChIKeyLJCPDACVAWKFPK-UHFFFAOYSA-N
MW453.48 g/mol
LogP5.25
Rot. Bonds6

About 5-(4-fluoro-3-methylanilino)-3-(2-pyridin-4-ylethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid

5-(4-fluoro-3-methylanilino)-3-(2-pyridin-4-ylethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid (PubChem CID 159702363) has the molecular formula C26H20FN5O2 and a molecular weight of 453.48 g/mol. Its IUPAC name is 5-(4-fluoro-3-methylanilino)-3-(2-pyridin-4-ylethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid.

Molecular Properties

Compound Name5-(4-fluoro-3-methylanilino)-3-(2-pyridin-4-ylethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid
PubChem CID159702363
Molecular FormulaC26H20FN5O2
Molecular Weight453.48 g/mol
Exact Mass453.16
IUPAC Name5-(4-fluoro-3-methylanilino)-3-(2-pyridin-4-ylethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid
SMILESCc1cc(Nc2nc3cc(C(=O)O)ccc3c3cnc(CCc4ccncc4)nc23)ccc1F
InChIInChI=1S/C26H20FN5O2/c1-15-12-18(4-6-21(15)27)30-25-24-20(19-5-3-17(26(33)34)13-22(19)31-25)14-29-23(32-24)7-2-16-8-10-28-11-9-16/h3-6,8-14H,2,7H2,1H3,(H,30,31)(H,33,34)
InChIKeyLJCPDACVAWKFPK-UHFFFAOYSA-N
XLogP5.25
TPSA100.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.48
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluoro-3-methylanilino)-3-(2-pyridin-4-ylethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid?
The IUPAC name of 5-(4-fluoro-3-methylanilino)-3-(2-pyridin-4-ylethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid (CID 159702363) is 5-(4-fluoro-3-methylanilino)-3-(2-pyridin-4-ylethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid.
What is the SMILES notation for 5-(4-fluoro-3-methylanilino)-3-(2-pyridin-4-ylethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid?
The canonical SMILES for 5-(4-fluoro-3-methylanilino)-3-(2-pyridin-4-ylethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid is Cc1cc(Nc2nc3cc(C(=O)O)ccc3c3cnc(CCc4ccncc4)nc23)ccc1F.
What is the InChIKey of 5-(4-fluoro-3-methylanilino)-3-(2-pyridin-4-ylethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid?
The InChIKey is LJCPDACVAWKFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN5O2/c1-15-12-18(4-6-21(15)27)30-25-24-20(19-5-3-17(26(33)34)13-22(19)31-25)14-29-23(32-24)7-2-16-8-10-28-11-9-16/h3-6,8-14H,2,7H2,1H3,(H,30,31)(H,33,34).
What are the key properties of 5-(4-fluoro-3-methylanilino)-3-(2-pyridin-4-ylethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid?
5-(4-fluoro-3-methylanilino)-3-(2-pyridin-4-ylethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid has a molecular weight of 453.48 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluoro-3-methylanilino)-3-(2-pyridin-4-ylethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid is sourced from PubChem (CID 159702363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).