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

C22H19N5O2 — CID 69264255

IUPAC3-(cyclopropylamino)-5-(3-methylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
SMILESCc1cccc(Nc2nc3cc(C(=O)O)ccc3c3cnc(NC4CC4)nc23)c1
InChIInChI=1S/C22H19N5O2/c1-12-3-2-4-15(9-12)24-20-19-17(11-23-22(27-19)25-14-6-7-14)16-8-5-13(21(28)29)10-18(16)26-20/h2-5,8-11,14H,6-7H2,1H3,(H,24,26)(H,28,29)(H,23,25,27)
InChIKeyDIJPQLBCIXEUPO-UHFFFAOYSA-N
MW385.43 g/mol
LogP4.50
Rot. Bonds5

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

3-(cyclopropylamino)-5-(3-methylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid (PubChem CID 69264255) has the molecular formula C22H19N5O2 and a molecular weight of 385.43 g/mol. Its IUPAC name is 3-(cyclopropylamino)-5-(3-methylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid.

Molecular Properties

Compound Name3-(cyclopropylamino)-5-(3-methylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
PubChem CID69264255
Molecular FormulaC22H19N5O2
Molecular Weight385.43 g/mol
Exact Mass385.15
IUPAC Name3-(cyclopropylamino)-5-(3-methylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
SMILESCc1cccc(Nc2nc3cc(C(=O)O)ccc3c3cnc(NC4CC4)nc23)c1
InChIInChI=1S/C22H19N5O2/c1-12-3-2-4-15(9-12)24-20-19-17(11-23-22(27-19)25-14-6-7-14)16-8-5-13(21(28)29)10-18(16)26-20/h2-5,8-11,14H,6-7H2,1H3,(H,24,26)(H,28,29)(H,23,25,27)
InChIKeyDIJPQLBCIXEUPO-UHFFFAOYSA-N
XLogP4.50
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 54.50
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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Related Compounds

3-(cyclopropylamino)-5-(3-ethynylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53326159
methyl 3-(methoxyamino)-5-(3-methylanilino)pyrimido[4,5-c]quinoline-8-carboxylate
CID 88896529
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
5-(cyclopropylamino)-3-[2-(2-hydroxyethylamino)ethylamino]pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 143638382
4-(3-methylanilino)quinazoline-7-carboxylic acid
CID 1414137
5-(cyclopropylamino)-3-(2-methylpropyl)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 58485250
4-[[4-(3-methylanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]piperidine-1-carbaldehyde
CID 18967384
5-(cyclopropylamino)-3-[2-(oxolan-2-yl)ethyl]pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 58485108
3-amino-5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 58485097
[4-[[4-(3-methylanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]-(3,7,7-trimethyl-2-pyrrolidin-1-yl-1-bicyclo[4.1.0]heptanyl)methanone
CID 172692535
5-anilino-3-ethylpyrimido[4,5-c]quinoline-8-carboxylic acid;methyl 5-anilino-3-ethylpyrimido[4,5-c]quinoline-8-carboxylate;methyl 5-anilino-3-methylsulfonylpyrimido[4,5-c]quinoline-8-carboxylate
CID 161419561
3-[(3-chloro-4-fluorophenyl)methyl]-5-(cyclopropylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 157408060

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylamino)-5-(3-methylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid?
The IUPAC name of 3-(cyclopropylamino)-5-(3-methylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid (CID 69264255) is 3-(cyclopropylamino)-5-(3-methylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid.
What is the SMILES notation for 3-(cyclopropylamino)-5-(3-methylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid?
The canonical SMILES for 3-(cyclopropylamino)-5-(3-methylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid is Cc1cccc(Nc2nc3cc(C(=O)O)ccc3c3cnc(NC4CC4)nc23)c1.
What is the InChIKey of 3-(cyclopropylamino)-5-(3-methylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid?
The InChIKey is DIJPQLBCIXEUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O2/c1-12-3-2-4-15(9-12)24-20-19-17(11-23-22(27-19)25-14-6-7-14)16-8-5-13(21(28)29)10-18(16)26-20/h2-5,8-11,14H,6-7H2,1H3,(H,24,26)(H,28,29)(H,23,25,27).
What are the key properties of 3-(cyclopropylamino)-5-(3-methylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid?
3-(cyclopropylamino)-5-(3-methylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid has a molecular weight of 385.43 g/mol, XLogP of 4.50, 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-methylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid is sourced from PubChem (CID 69264255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).