6-anilino-4-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-5-ethanimidoylpyridine-2-carboxylic acid

C26H29N5O2 — CID 129024070

IUPAC6-anilino-4-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-5-ethanimidoylpyridine-2-carboxylic acid
SMILES[H]/N=C(\C)c1c(-c2ccc(N3CCC(N(C)C)C3)cc2)cc(C(=O)O)nc1Nc1ccccc1
InChIInChI=1S/C26H29N5O2/c1-17(27)24-22(15-23(26(32)33)29-25(24)28-19-7-5-4-6-8-19)18-9-11-20(12-10-18)31-14-13-21(16-31)30(2)3/h4-12,15,21,27H,13-14,16H2,1-3H3,(H,28,29)(H,32,33)/b27-17+
InChIKeyLXYSJCLMURRLJX-WPWMEQJKSA-N
MW443.55 g/mol
LogP4.72
Rot. Bonds7

About 6-anilino-4-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-5-ethanimidoylpyridine-2-carboxylic acid

6-anilino-4-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-5-ethanimidoylpyridine-2-carboxylic acid (PubChem CID 129024070) has the molecular formula C26H29N5O2 and a molecular weight of 443.55 g/mol. Its IUPAC name is 6-anilino-4-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-5-ethanimidoylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-anilino-4-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-5-ethanimidoylpyridine-2-carboxylic acid
PubChem CID129024070
Molecular FormulaC26H29N5O2
Molecular Weight443.55 g/mol
Exact Mass443.23
IUPAC Name6-anilino-4-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-5-ethanimidoylpyridine-2-carboxylic acid
SMILES[H]/N=C(\C)c1c(-c2ccc(N3CCC(N(C)C)C3)cc2)cc(C(=O)O)nc1Nc1ccccc1
InChIInChI=1S/C26H29N5O2/c1-17(27)24-22(15-23(26(32)33)29-25(24)28-19-7-5-4-6-8-19)18-9-11-20(12-10-18)31-14-13-21(16-31)30(2)3/h4-12,15,21,27H,13-14,16H2,1-3H3,(H,28,29)(H,32,33)/b27-17+
InChIKeyLXYSJCLMURRLJX-WPWMEQJKSA-N
XLogP4.72
TPSA92.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-anilino-5-ethanimidoyl-4-(6-morpholin-4-yl-3-pyridinyl)pyridine-2-carboxylic acid
CID 129023646
ethyl 6-anilino-4-[4-(4-tert-butylpiperazin-1-yl)phenyl]-5-ethanimidoylpyridine-2-carboxylate
CID 129033707
6-anilino-4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-(3-methylcyclobutanecarboximidoyl)pyridine-2-carboxylic acid
CID 145290543
N-(5-amino-2-phenylphenyl)-4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]benzamide
CID 174689316
6-anilino-5-ethanimidoyl-4-(4-hydroxypiperidin-1-yl)pyridine-2-carbaldehyde;methoxyethane
CID 145290098
5-[3-(dimethylamino)piperidin-1-yl]pyridine-2-carboxylic acid
CID 115490992
6-anilino-5-(cyclobutanecarboximidoyl)-4-(4-morpholin-4-ylpiperidin-1-yl)pyridine-2-carboxylic acid
CID 129024212
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2-phenyl-1,3-thiazole-4-carboxamide
CID 58867127
4-benzamido-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]benzamide
CID 58867650
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-5-(2-phenylethynyl)pyridine-3-carboxamide
CID 58866923
1-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-[4-(2-nitrophenyl)phenyl]urea
CID 58867084
4-[4-[2-methoxyethyl(methyl)amino]phenyl]-5-(2-methylpropanimidoyl)-6-(3-pyrrolidin-1-ylanilino)pyridine-2-carboxylic acid
CID 145290695

Frequently Asked Questions

What is the IUPAC name of 6-anilino-4-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-5-ethanimidoylpyridine-2-carboxylic acid?
The IUPAC name of 6-anilino-4-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-5-ethanimidoylpyridine-2-carboxylic acid (CID 129024070) is 6-anilino-4-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-5-ethanimidoylpyridine-2-carboxylic acid.
What is the SMILES notation for 6-anilino-4-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-5-ethanimidoylpyridine-2-carboxylic acid?
The canonical SMILES for 6-anilino-4-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-5-ethanimidoylpyridine-2-carboxylic acid is [H]/N=C(\C)c1c(-c2ccc(N3CCC(N(C)C)C3)cc2)cc(C(=O)O)nc1Nc1ccccc1.
What is the InChIKey of 6-anilino-4-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-5-ethanimidoylpyridine-2-carboxylic acid?
The InChIKey is LXYSJCLMURRLJX-WPWMEQJKSA-N. The full InChI is InChI=1S/C26H29N5O2/c1-17(27)24-22(15-23(26(32)33)29-25(24)28-19-7-5-4-6-8-19)18-9-11-20(12-10-18)31-14-13-21(16-31)30(2)3/h4-12,15,21,27H,13-14,16H2,1-3H3,(H,28,29)(H,32,33)/b27-17+.
What are the key properties of 6-anilino-4-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-5-ethanimidoylpyridine-2-carboxylic acid?
6-anilino-4-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-5-ethanimidoylpyridine-2-carboxylic acid has a molecular weight of 443.55 g/mol, XLogP of 4.72, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-anilino-4-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-5-ethanimidoylpyridine-2-carboxylic acid is sourced from PubChem (CID 129024070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).