3-[(3-chloro-4-fluorophenyl)methyl]-5-(cyclopropylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid

C22H16ClFN4O2 — CID 157408060

IUPAC3-[(3-chloro-4-fluorophenyl)methyl]-5-(cyclopropylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(NC1CC1)c1nc(Cc3ccc(F)c(Cl)c3)ncc12
InChIInChI=1S/C22H16ClFN4O2/c23-16-7-11(1-6-17(16)24)8-19-25-10-15-14-5-2-12(22(29)30)9-18(14)27-21(20(15)28-19)26-13-3-4-13/h1-2,5-7,9-10,13H,3-4,8H2,(H,26,27)(H,29,30)
InChIKeyBNYKSKDKZWJELC-UHFFFAOYSA-N
MW422.85 g/mol
LogP4.83
Rot. Bonds5

About 3-[(3-chloro-4-fluorophenyl)methyl]-5-(cyclopropylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid

3-[(3-chloro-4-fluorophenyl)methyl]-5-(cyclopropylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid (PubChem CID 157408060) has the molecular formula C22H16ClFN4O2 and a molecular weight of 422.85 g/mol. Its IUPAC name is 3-[(3-chloro-4-fluorophenyl)methyl]-5-(cyclopropylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid.

Molecular Properties

Compound Name3-[(3-chloro-4-fluorophenyl)methyl]-5-(cyclopropylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid
PubChem CID157408060
Molecular FormulaC22H16ClFN4O2
Molecular Weight422.85 g/mol
Exact Mass422.09
IUPAC Name3-[(3-chloro-4-fluorophenyl)methyl]-5-(cyclopropylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(NC1CC1)c1nc(Cc3ccc(F)c(Cl)c3)ncc12
InChIInChI=1S/C22H16ClFN4O2/c23-16-7-11(1-6-17(16)24)8-19-25-10-15-14-5-2-12(22(29)30)9-18(14)27-21(20(15)28-19)26-13-3-4-13/h1-2,5-7,9-10,13H,3-4,8H2,(H,26,27)(H,29,30)
InChIKeyBNYKSKDKZWJELC-UHFFFAOYSA-N
XLogP4.83
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.85
LogP ≤ 54.83
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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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-fluorophenyl)methyl]-5-(cyclopropylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid?
The IUPAC name of 3-[(3-chloro-4-fluorophenyl)methyl]-5-(cyclopropylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid (CID 157408060) is 3-[(3-chloro-4-fluorophenyl)methyl]-5-(cyclopropylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid.
What is the SMILES notation for 3-[(3-chloro-4-fluorophenyl)methyl]-5-(cyclopropylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid?
The canonical SMILES for 3-[(3-chloro-4-fluorophenyl)methyl]-5-(cyclopropylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid is O=C(O)c1ccc2c(c1)nc(NC1CC1)c1nc(Cc3ccc(F)c(Cl)c3)ncc12.
What is the InChIKey of 3-[(3-chloro-4-fluorophenyl)methyl]-5-(cyclopropylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid?
The InChIKey is BNYKSKDKZWJELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN4O2/c23-16-7-11(1-6-17(16)24)8-19-25-10-15-14-5-2-12(22(29)30)9-18(14)27-21(20(15)28-19)26-13-3-4-13/h1-2,5-7,9-10,13H,3-4,8H2,(H,26,27)(H,29,30).
What are the key properties of 3-[(3-chloro-4-fluorophenyl)methyl]-5-(cyclopropylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid?
3-[(3-chloro-4-fluorophenyl)methyl]-5-(cyclopropylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid has a molecular weight of 422.85 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-fluorophenyl)methyl]-5-(cyclopropylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid is sourced from PubChem (CID 157408060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).