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

C23H17N5O2 — CID 53326159

IUPAC3-(cyclopropylamino)-5-(3-ethynylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
SMILESC#Cc1cccc(Nc2nc3cc(C(=O)O)ccc3c3cnc(NC4CC4)nc23)c1
InChIInChI=1S/C23H17N5O2/c1-2-13-4-3-5-16(10-13)25-21-20-18(12-24-23(28-20)26-15-7-8-15)17-9-6-14(22(29)30)11-19(17)27-21/h1,3-6,9-12,15H,7-8H2,(H,25,27)(H,29,30)(H,24,26,28)
InChIKeySVWAQVCRWITFIA-UHFFFAOYSA-N
MW395.42 g/mol
LogP4.18
Rot. Bonds5

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

3-(cyclopropylamino)-5-(3-ethynylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid (PubChem CID 53326159) has the molecular formula C23H17N5O2 and a molecular weight of 395.42 g/mol. Its IUPAC name is 3-(cyclopropylamino)-5-(3-ethynylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid.

Molecular Properties

Compound Name3-(cyclopropylamino)-5-(3-ethynylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
PubChem CID53326159
Molecular FormulaC23H17N5O2
Molecular Weight395.42 g/mol
Exact Mass395.14
IUPAC Name3-(cyclopropylamino)-5-(3-ethynylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
SMILESC#Cc1cccc(Nc2nc3cc(C(=O)O)ccc3c3cnc(NC4CC4)nc23)c1
InChIInChI=1S/C23H17N5O2/c1-2-13-4-3-5-16(10-13)25-21-20-18(12-24-23(28-20)26-15-7-8-15)17-9-6-14(22(29)30)11-19(17)27-21/h1,3-6,9-12,15H,7-8H2,(H,25,27)(H,29,30)(H,24,26,28)
InChIKeySVWAQVCRWITFIA-UHFFFAOYSA-N
XLogP4.18
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(cyclopropylamino)-5-(3-ethynylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(cyclopropylamino)-5-(3-methylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 69264255
5-(cyclopropylamino)-3-[2-(2-hydroxyethylamino)ethylamino]pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 143638382
4-N-(3-ethynylphenyl)-6-N-piperidin-4-ylpyrimido[5,4-d]pyrimidine-4,6-diamine
CID 19709082
5-(cyclopropylamino)-3-(2-methylpropyl)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 58485250
methyl 3-(methoxyamino)-5-(3-methylanilino)pyrimido[4,5-c]quinoline-8-carboxylate
CID 88896529
1-[5-anilino-3-(2-methoxyethylamino)pyrimido[4,5-c]quinolin-8-yl]ethanone
CID 143638328
5-(cyclopropylamino)-3-[2-(oxolan-2-yl)ethyl]pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 58485108
1-[3-amino-5-(3-methylanilino)pyrimido[4,5-c]quinolin-8-yl]ethanone;1-[5-(3-chloroanilino)-3-(2-methylpropyl)pyrimido[4,5-c]quinolin-8-yl]ethanone;5-(3-chloro-4-methylanilino)-3-(methylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid;3-(cyclopropylamino)-5-[3-(1,1-difluoroethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid;3-(ethylamino)-5-(3-methylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 158292231
3-amino-5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 58485097
2-(3-ethynylanilino)-1,3-benzoxazole-6-carboxylic acid
CID 116690362
3-[(3-chloro-4-fluorophenyl)methyl]-5-(cyclopropylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 157408060
methyl 4-(3-ethynylanilino)quinazoline-7-carboxylate;hydrochloride
CID 18925025

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylamino)-5-(3-ethynylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid?
The IUPAC name of 3-(cyclopropylamino)-5-(3-ethynylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid (CID 53326159) is 3-(cyclopropylamino)-5-(3-ethynylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid.
What is the SMILES notation for 3-(cyclopropylamino)-5-(3-ethynylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid?
The canonical SMILES for 3-(cyclopropylamino)-5-(3-ethynylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid is C#Cc1cccc(Nc2nc3cc(C(=O)O)ccc3c3cnc(NC4CC4)nc23)c1.
What is the InChIKey of 3-(cyclopropylamino)-5-(3-ethynylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid?
The InChIKey is SVWAQVCRWITFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N5O2/c1-2-13-4-3-5-16(10-13)25-21-20-18(12-24-23(28-20)26-15-7-8-15)17-9-6-14(22(29)30)11-19(17)27-21/h1,3-6,9-12,15H,7-8H2,(H,25,27)(H,29,30)(H,24,26,28).
What are the key properties of 3-(cyclopropylamino)-5-(3-ethynylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid?
3-(cyclopropylamino)-5-(3-ethynylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid has a molecular weight of 395.42 g/mol, XLogP of 4.18, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylamino)-5-(3-ethynylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid is sourced from PubChem (CID 53326159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).