3-nitro-6-pyrrolidin-1-yl-N-(2-quinolin-2-ylsulfanylethyl)pyridin-2-amine

C20H21N5O2S — CID 110172970

IUPAC3-nitro-6-pyrrolidin-1-yl-N-(2-quinolin-2-ylsulfanylethyl)pyridin-2-amine
SMILESO=[N+]([O-])c1ccc(N2CCCC2)nc1NCCSc1ccc2ccccc2n1
InChIInChI=1S/C20H21N5O2S/c26-25(27)17-8-9-18(24-12-3-4-13-24)23-20(17)21-11-14-28-19-10-7-15-5-1-2-6-16(15)22-19/h1-2,5-10H,3-4,11-14H2,(H,21,23)
InChIKeyYDSCRUKYVOMUSV-UHFFFAOYSA-N
MW395.49 g/mol
LogP4.34
Rot. Bonds7

About 3-nitro-6-pyrrolidin-1-yl-N-(2-quinolin-2-ylsulfanylethyl)pyridin-2-amine

3-nitro-6-pyrrolidin-1-yl-N-(2-quinolin-2-ylsulfanylethyl)pyridin-2-amine (PubChem CID 110172970) has the molecular formula C20H21N5O2S and a molecular weight of 395.49 g/mol. Its IUPAC name is 3-nitro-6-pyrrolidin-1-yl-N-(2-quinolin-2-ylsulfanylethyl)pyridin-2-amine.

Molecular Properties

Compound Name3-nitro-6-pyrrolidin-1-yl-N-(2-quinolin-2-ylsulfanylethyl)pyridin-2-amine
PubChem CID110172970
Molecular FormulaC20H21N5O2S
Molecular Weight395.49 g/mol
Exact Mass395.14
IUPAC Name3-nitro-6-pyrrolidin-1-yl-N-(2-quinolin-2-ylsulfanylethyl)pyridin-2-amine
SMILESO=[N+]([O-])c1ccc(N2CCCC2)nc1NCCSc1ccc2ccccc2n1
InChIInChI=1S/C20H21N5O2S/c26-25(27)17-8-9-18(24-12-3-4-13-24)23-20(17)21-11-14-28-19-10-7-15-5-1-2-6-16(15)22-19/h1-2,5-10H,3-4,11-14H2,(H,21,23)
InChIKeyYDSCRUKYVOMUSV-UHFFFAOYSA-N
XLogP4.34
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(3-nitro-6-piperidin-1-yl-2-pyridinyl)amino]ethyl acetate
CID 110173650
N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-6-(4-methylpiperazin-1-yl)-3-nitropyridin-2-amine
CID 110183836
N-(2-methylpropyl)-6-morpholin-4-yl-3-nitropyridin-2-amine
CID 83290506
N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-6-[4-(2,6-dimethylphenyl)piperazin-1-yl]-3-nitropyridin-2-amine
CID 110184035
6-(4-benzylsulfonylpiperazin-1-yl)-N-(2-morpholin-4-ylethyl)-3-nitropyridin-2-amine
CID 110172010
2-N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-6-N-benzyl-3-nitropyridine-2,6-diamine
CID 110173598
3-nitro-6-piperidin-1-ylpyridine-2-carbonitrile
CID 133499892
N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-6-(furan-3-yl)-3-nitropyridin-2-amine
CID 110194490
1-methyl-4-nitro-N-(2-phenylsulfanylethyl)pyrazol-3-amine
CID 103079739
N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-6-[4-(3,4-dimethylphenyl)piperazin-1-yl]-3-nitropyridin-2-amine
CID 110184031
1-[6-[2-(3-fluoropiperidin-1-yl)anilino]-5-nitro-2-pyridinyl]piperidin-4-ol
CID 67994696
CID 20843421
CID 20843421

Frequently Asked Questions

What is the IUPAC name of 3-nitro-6-pyrrolidin-1-yl-N-(2-quinolin-2-ylsulfanylethyl)pyridin-2-amine?
The IUPAC name of 3-nitro-6-pyrrolidin-1-yl-N-(2-quinolin-2-ylsulfanylethyl)pyridin-2-amine (CID 110172970) is 3-nitro-6-pyrrolidin-1-yl-N-(2-quinolin-2-ylsulfanylethyl)pyridin-2-amine.
What is the SMILES notation for 3-nitro-6-pyrrolidin-1-yl-N-(2-quinolin-2-ylsulfanylethyl)pyridin-2-amine?
The canonical SMILES for 3-nitro-6-pyrrolidin-1-yl-N-(2-quinolin-2-ylsulfanylethyl)pyridin-2-amine is O=[N+]([O-])c1ccc(N2CCCC2)nc1NCCSc1ccc2ccccc2n1.
What is the InChIKey of 3-nitro-6-pyrrolidin-1-yl-N-(2-quinolin-2-ylsulfanylethyl)pyridin-2-amine?
The InChIKey is YDSCRUKYVOMUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2S/c26-25(27)17-8-9-18(24-12-3-4-13-24)23-20(17)21-11-14-28-19-10-7-15-5-1-2-6-16(15)22-19/h1-2,5-10H,3-4,11-14H2,(H,21,23).
What are the key properties of 3-nitro-6-pyrrolidin-1-yl-N-(2-quinolin-2-ylsulfanylethyl)pyridin-2-amine?
3-nitro-6-pyrrolidin-1-yl-N-(2-quinolin-2-ylsulfanylethyl)pyridin-2-amine has a molecular weight of 395.49 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-6-pyrrolidin-1-yl-N-(2-quinolin-2-ylsulfanylethyl)pyridin-2-amine is sourced from PubChem (CID 110172970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).