5-(cyclopropylamino)-3-[2-(2-hydroxyethylamino)ethylamino]pyrimido[4,5-c]quinoline-8-carboxylic acid

C19H22N6O3 — CID 143638382

IUPAC5-(cyclopropylamino)-3-[2-(2-hydroxyethylamino)ethylamino]pyrimido[4,5-c]quinoline-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(NC1CC1)c1nc(NCCNCCO)ncc12
InChIInChI=1S/C19H22N6O3/c26-8-7-20-5-6-21-19-22-10-14-13-4-1-11(18(27)28)9-15(13)24-17(16(14)25-19)23-12-2-3-12/h1,4,9-10,12,20,26H,2-3,5-8H2,(H,23,24)(H,27,28)(H,21,22,25)
InChIKeyKLLOQVZDIAGYOE-UHFFFAOYSA-N
MW382.42 g/mol
LogP1.44
Rot. Bonds9

About 5-(cyclopropylamino)-3-[2-(2-hydroxyethylamino)ethylamino]pyrimido[4,5-c]quinoline-8-carboxylic acid

5-(cyclopropylamino)-3-[2-(2-hydroxyethylamino)ethylamino]pyrimido[4,5-c]quinoline-8-carboxylic acid (PubChem CID 143638382) has the molecular formula C19H22N6O3 and a molecular weight of 382.42 g/mol. Its IUPAC name is 5-(cyclopropylamino)-3-[2-(2-hydroxyethylamino)ethylamino]pyrimido[4,5-c]quinoline-8-carboxylic acid.

Molecular Properties

Compound Name5-(cyclopropylamino)-3-[2-(2-hydroxyethylamino)ethylamino]pyrimido[4,5-c]quinoline-8-carboxylic acid
PubChem CID143638382
Molecular FormulaC19H22N6O3
Molecular Weight382.42 g/mol
Exact Mass382.18
IUPAC Name5-(cyclopropylamino)-3-[2-(2-hydroxyethylamino)ethylamino]pyrimido[4,5-c]quinoline-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(NC1CC1)c1nc(NCCNCCO)ncc12
InChIInChI=1S/C19H22N6O3/c26-8-7-20-5-6-21-19-22-10-14-13-4-1-11(18(27)28)9-15(13)24-17(16(14)25-19)23-12-2-3-12/h1,4,9-10,12,20,26H,2-3,5-8H2,(H,23,24)(H,27,28)(H,21,22,25)
InChIKeyKLLOQVZDIAGYOE-UHFFFAOYSA-N
XLogP1.44
TPSA132.29 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 51.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-(3-Ethynylphenylamino)pyrimido(4,5-c)quinoline-8-carboxylic acid
CID 53326156
CX-5279
CID 72200387
3-(Cyclopropylamino)-5-(3-(trifluoromethyl)phenylamino)pyrimido(4,5-c)quinoline-8-carboxylic acid
CID 49779959
3-(Cyclopropylamino)-5-phenylpyrimido[4,5-c]quinoline-8-carboxylic acid
CID 25222170
Methyl 3-[(2-pyridin-4-ylquinazolin-4-yl)amino]benzoate
CID 1418188
3-(2-Pyridin-3-yl-quinazolin-4-ylamino)-benzoic acid methyl ester
CID 1186125
2-{[2-(Quinolin-6-ylamino)pyrimidin-4-yl]amino}benzoic acid
CID 23647266
2-[[4-Carboxy-4-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]butyl]carbamoyl]benzoic acid
CID 10030967
5-(3-Cyanoanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 25002772
5-(4-Chlorophenyl)-3-(ethylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 56835080
5-(3-Ethynylanilino)pyrimido[4,5-c]quinoline-8-carboxylate
CID 72200352
(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[9-[(8-carboxybenzo[c][2,6]naphthyridin-5-yl)amino]nonanoylamino]propanoyl]amino]propanoyl]amino]butanedioic acid
CID 137651811

Frequently Asked Questions

What is the IUPAC name of 5-(cyclopropylamino)-3-[2-(2-hydroxyethylamino)ethylamino]pyrimido[4,5-c]quinoline-8-carboxylic acid?
The IUPAC name of 5-(cyclopropylamino)-3-[2-(2-hydroxyethylamino)ethylamino]pyrimido[4,5-c]quinoline-8-carboxylic acid (CID 143638382) is 5-(cyclopropylamino)-3-[2-(2-hydroxyethylamino)ethylamino]pyrimido[4,5-c]quinoline-8-carboxylic acid.
What is the SMILES notation for 5-(cyclopropylamino)-3-[2-(2-hydroxyethylamino)ethylamino]pyrimido[4,5-c]quinoline-8-carboxylic acid?
The canonical SMILES for 5-(cyclopropylamino)-3-[2-(2-hydroxyethylamino)ethylamino]pyrimido[4,5-c]quinoline-8-carboxylic acid is O=C(O)c1ccc2c(c1)nc(NC1CC1)c1nc(NCCNCCO)ncc12.
What is the InChIKey of 5-(cyclopropylamino)-3-[2-(2-hydroxyethylamino)ethylamino]pyrimido[4,5-c]quinoline-8-carboxylic acid?
The InChIKey is KLLOQVZDIAGYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O3/c26-8-7-20-5-6-21-19-22-10-14-13-4-1-11(18(27)28)9-15(13)24-17(16(14)25-19)23-12-2-3-12/h1,4,9-10,12,20,26H,2-3,5-8H2,(H,23,24)(H,27,28)(H,21,22,25).
What are the key properties of 5-(cyclopropylamino)-3-[2-(2-hydroxyethylamino)ethylamino]pyrimido[4,5-c]quinoline-8-carboxylic acid?
5-(cyclopropylamino)-3-[2-(2-hydroxyethylamino)ethylamino]pyrimido[4,5-c]quinoline-8-carboxylic acid has a molecular weight of 382.42 g/mol, XLogP of 1.44, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopropylamino)-3-[2-(2-hydroxyethylamino)ethylamino]pyrimido[4,5-c]quinoline-8-carboxylic acid is sourced from PubChem (CID 143638382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).