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

C25H17ClFN5O2 — CID 58485246

IUPAC5-(3-chloro-4-fluoroanilino)-3-(2-pyridin-4-ylethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(Nc1ccc(F)c(Cl)c1)c1nc(CCc3ccncc3)ncc12
InChIInChI=1S/C25H17ClFN5O2/c26-19-12-16(3-5-20(19)27)30-24-23-18(17-4-2-15(25(33)34)11-21(17)31-24)13-29-22(32-23)6-1-14-7-9-28-10-8-14/h2-5,7-13H,1,6H2,(H,30,31)(H,33,34)
InChIKeySOEKMXSNHOSUQT-UHFFFAOYSA-N
MW473.90 g/mol
LogP5.59
Rot. Bonds6

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

5-(3-chloro-4-fluoroanilino)-3-(2-pyridin-4-ylethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid (PubChem CID 58485246) has the molecular formula C25H17ClFN5O2 and a molecular weight of 473.90 g/mol. Its IUPAC name is 5-(3-chloro-4-fluoroanilino)-3-(2-pyridin-4-ylethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid.

Molecular Properties

Compound Name5-(3-chloro-4-fluoroanilino)-3-(2-pyridin-4-ylethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid
PubChem CID58485246
Molecular FormulaC25H17ClFN5O2
Molecular Weight473.90 g/mol
Exact Mass473.11
IUPAC Name5-(3-chloro-4-fluoroanilino)-3-(2-pyridin-4-ylethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(Nc1ccc(F)c(Cl)c1)c1nc(CCc3ccncc3)ncc12
InChIInChI=1S/C25H17ClFN5O2/c26-19-12-16(3-5-20(19)27)30-24-23-18(17-4-2-15(25(33)34)11-21(17)31-24)13-29-22(32-23)6-1-14-7-9-28-10-8-14/h2-5,7-13H,1,6H2,(H,30,31)(H,33,34)
InChIKeySOEKMXSNHOSUQT-UHFFFAOYSA-N
XLogP5.59
TPSA100.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.90
LogP ≤ 55.59
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-(3-chloro-4-fluoroanilino)-3-(2-pyridin-4-ylethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid?
The IUPAC name of 5-(3-chloro-4-fluoroanilino)-3-(2-pyridin-4-ylethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid (CID 58485246) is 5-(3-chloro-4-fluoroanilino)-3-(2-pyridin-4-ylethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid.
What is the SMILES notation for 5-(3-chloro-4-fluoroanilino)-3-(2-pyridin-4-ylethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid?
The canonical SMILES for 5-(3-chloro-4-fluoroanilino)-3-(2-pyridin-4-ylethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid is O=C(O)c1ccc2c(c1)nc(Nc1ccc(F)c(Cl)c1)c1nc(CCc3ccncc3)ncc12.
What is the InChIKey of 5-(3-chloro-4-fluoroanilino)-3-(2-pyridin-4-ylethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid?
The InChIKey is SOEKMXSNHOSUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClFN5O2/c26-19-12-16(3-5-20(19)27)30-24-23-18(17-4-2-15(25(33)34)11-21(17)31-24)13-29-22(32-23)6-1-14-7-9-28-10-8-14/h2-5,7-13H,1,6H2,(H,30,31)(H,33,34).
What are the key properties of 5-(3-chloro-4-fluoroanilino)-3-(2-pyridin-4-ylethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid?
5-(3-chloro-4-fluoroanilino)-3-(2-pyridin-4-ylethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid has a molecular weight of 473.90 g/mol, XLogP of 5.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-fluoroanilino)-3-(2-pyridin-4-ylethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid is sourced from PubChem (CID 58485246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).