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

C21H17N5O2 — CID 53320899

IUPAC5-anilino-3-(cyclopropylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(Nc1ccccc1)c1nc(NC3CC3)ncc12
InChIInChI=1S/C21H17N5O2/c27-20(28)12-6-9-15-16-11-22-21(24-14-7-8-14)26-18(16)19(25-17(15)10-12)23-13-4-2-1-3-5-13/h1-6,9-11,14H,7-8H2,(H,23,25)(H,27,28)(H,22,24,26)
InChIKeyGLFBKTAVWGMUEX-UHFFFAOYSA-N
MW371.40 g/mol
LogP4.19
Rot. Bonds5

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

5-anilino-3-(cyclopropylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid (PubChem CID 53320899) has the molecular formula C21H17N5O2 and a molecular weight of 371.40 g/mol. Its IUPAC name is 5-anilino-3-(cyclopropylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid.

Molecular Properties

Compound Name5-anilino-3-(cyclopropylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid
PubChem CID53320899
Molecular FormulaC21H17N5O2
Molecular Weight371.40 g/mol
Exact Mass371.14
IUPAC Name5-anilino-3-(cyclopropylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(Nc1ccccc1)c1nc(NC3CC3)ncc12
InChIInChI=1S/C21H17N5O2/c27-20(28)12-6-9-15-16-11-22-21(24-14-7-8-14)26-18(16)19(25-17(15)10-12)23-13-4-2-1-3-5-13/h1-6,9-11,14H,7-8H2,(H,23,25)(H,27,28)(H,22,24,26)
InChIKeyGLFBKTAVWGMUEX-UHFFFAOYSA-N
XLogP4.19
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 54.19
H-Bond Donors ≤ 53
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-anilino-3-(cyclopropylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid?
The IUPAC name of 5-anilino-3-(cyclopropylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid (CID 53320899) is 5-anilino-3-(cyclopropylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid.
What is the SMILES notation for 5-anilino-3-(cyclopropylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid?
The canonical SMILES for 5-anilino-3-(cyclopropylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid is O=C(O)c1ccc2c(c1)nc(Nc1ccccc1)c1nc(NC3CC3)ncc12.
What is the InChIKey of 5-anilino-3-(cyclopropylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid?
The InChIKey is GLFBKTAVWGMUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O2/c27-20(28)12-6-9-15-16-11-22-21(24-14-7-8-14)26-18(16)19(25-17(15)10-12)23-13-4-2-1-3-5-13/h1-6,9-11,14H,7-8H2,(H,23,25)(H,27,28)(H,22,24,26).
What are the key properties of 5-anilino-3-(cyclopropylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid?
5-anilino-3-(cyclopropylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid has a molecular weight of 371.40 g/mol, XLogP of 4.19, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-anilino-3-(cyclopropylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid is sourced from PubChem (CID 53320899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).