[3-(3-aminopyrrolidin-1-yl)quinolin-6-yl] 2-imino-5-(1-methylpyrazol-3-yl)pyridine-1-carboximidothioate

C23H24N8S — CID 144553389

IUPAC[3-(3-aminopyrrolidin-1-yl)quinolin-6-yl] 2-imino-5-(1-methylpyrazol-3-yl)pyridine-1-carboximidothioate
SMILES[H]/N=C(/Sc1ccc2ncc(N3CCC(N)C3)cc2c1)n1cc(-c2ccn(C)n2)cc/c1=N\[H]
InChIInChI=1S/C23H24N8S/c1-29-8-7-21(28-29)15-2-5-22(25)31(13-15)23(26)32-19-3-4-20-16(11-19)10-18(12-27-20)30-9-6-17(24)14-30/h2-5,7-8,10-13,17,25-26H,6,9,14,24H2,1H3/b25-22+,26-23+
InChIKeyGTSJGXGXUWYZFF-FXMCMDAWSA-N
MW444.57 g/mol
LogP3.03
Rot. Bonds3

About [3-(3-aminopyrrolidin-1-yl)quinolin-6-yl] 2-imino-5-(1-methylpyrazol-3-yl)pyridine-1-carboximidothioate

[3-(3-aminopyrrolidin-1-yl)quinolin-6-yl] 2-imino-5-(1-methylpyrazol-3-yl)pyridine-1-carboximidothioate (PubChem CID 144553389) has the molecular formula C23H24N8S and a molecular weight of 444.57 g/mol. Its IUPAC name is [3-(3-aminopyrrolidin-1-yl)quinolin-6-yl] 2-imino-5-(1-methylpyrazol-3-yl)pyridine-1-carboximidothioate.

Molecular Properties

Compound Name[3-(3-aminopyrrolidin-1-yl)quinolin-6-yl] 2-imino-5-(1-methylpyrazol-3-yl)pyridine-1-carboximidothioate
PubChem CID144553389
Molecular FormulaC23H24N8S
Molecular Weight444.57 g/mol
Exact Mass444.18
IUPAC Name[3-(3-aminopyrrolidin-1-yl)quinolin-6-yl] 2-imino-5-(1-methylpyrazol-3-yl)pyridine-1-carboximidothioate
SMILES[H]/N=C(/Sc1ccc2ncc(N3CCC(N)C3)cc2c1)n1cc(-c2ccn(C)n2)cc/c1=N\[H]
InChIInChI=1S/C23H24N8S/c1-29-8-7-21(28-29)15-2-5-22(25)31(13-15)23(26)32-19-3-4-20-16(11-19)10-18(12-27-20)30-9-6-17(24)14-30/h2-5,7-8,10-13,17,25-26H,6,9,14,24H2,1H3/b25-22+,26-23+
InChIKeyGTSJGXGXUWYZFF-FXMCMDAWSA-N
XLogP3.03
TPSA112.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.57
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[3-(4-methoxypiperidin-1-yl)quinolin-6-yl] 2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-carboximidothioate
CID 135233203
[3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]quinolin-6-yl] 2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-carboximidothioate
CID 135233179
3-(3-ethylcyclopentyl)-6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;1-[6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrrolidin-3-amine
CID 160782869
tert-butyl N-[1-[6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrrolidin-3-yl]carbamate
CID 89451540
[3-(8-oxa-2-azaspiro[4.5]decan-2-yl)quinolin-6-yl] 3-fluoro-2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-carboximidothioate
CID 135233128
1-[6-[(6-ethanimidoyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]quinolin-3-yl]-N,N-dimethylpyrrolidin-3-amine
CID 123940873
(3R)-1-(6-chloro-5-methyl-3-pyridinyl)pyrrolidin-3-amine
CID 131173225
ethane;1-(6-methyl-3-pyridinyl)pyrrolidin-3-amine
CID 164882777
(3S)-1-(5,6-dichloro-3-pyridinyl)pyrrolidin-3-amine
CID 130693092
N-[(1-quinolin-3-ylpyrrolidin-3-yl)methyl]propan-1-amine
CID 62783429
1-(6-fluoro-3-pyridinyl)pyrrolidin-3-amine
CID 66854552
(3R)-1-(3-chloro-2-piperazin-1-ylquinolin-6-yl)pyrrolidin-3-amine;dihydrochloride
CID 166485583

Frequently Asked Questions

What is the IUPAC name of [3-(3-aminopyrrolidin-1-yl)quinolin-6-yl] 2-imino-5-(1-methylpyrazol-3-yl)pyridine-1-carboximidothioate?
The IUPAC name of [3-(3-aminopyrrolidin-1-yl)quinolin-6-yl] 2-imino-5-(1-methylpyrazol-3-yl)pyridine-1-carboximidothioate (CID 144553389) is [3-(3-aminopyrrolidin-1-yl)quinolin-6-yl] 2-imino-5-(1-methylpyrazol-3-yl)pyridine-1-carboximidothioate.
What is the SMILES notation for [3-(3-aminopyrrolidin-1-yl)quinolin-6-yl] 2-imino-5-(1-methylpyrazol-3-yl)pyridine-1-carboximidothioate?
The canonical SMILES for [3-(3-aminopyrrolidin-1-yl)quinolin-6-yl] 2-imino-5-(1-methylpyrazol-3-yl)pyridine-1-carboximidothioate is [H]/N=C(/Sc1ccc2ncc(N3CCC(N)C3)cc2c1)n1cc(-c2ccn(C)n2)cc/c1=N\[H].
What is the InChIKey of [3-(3-aminopyrrolidin-1-yl)quinolin-6-yl] 2-imino-5-(1-methylpyrazol-3-yl)pyridine-1-carboximidothioate?
The InChIKey is GTSJGXGXUWYZFF-FXMCMDAWSA-N. The full InChI is InChI=1S/C23H24N8S/c1-29-8-7-21(28-29)15-2-5-22(25)31(13-15)23(26)32-19-3-4-20-16(11-19)10-18(12-27-20)30-9-6-17(24)14-30/h2-5,7-8,10-13,17,25-26H,6,9,14,24H2,1H3/b25-22+,26-23+.
What are the key properties of [3-(3-aminopyrrolidin-1-yl)quinolin-6-yl] 2-imino-5-(1-methylpyrazol-3-yl)pyridine-1-carboximidothioate?
[3-(3-aminopyrrolidin-1-yl)quinolin-6-yl] 2-imino-5-(1-methylpyrazol-3-yl)pyridine-1-carboximidothioate has a molecular weight of 444.57 g/mol, XLogP of 3.03, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-aminopyrrolidin-1-yl)quinolin-6-yl] 2-imino-5-(1-methylpyrazol-3-yl)pyridine-1-carboximidothioate is sourced from PubChem (CID 144553389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).