1-[(2S)-4-[[5-(aziridin-2-yl)-2-pyridinyl]amino]-2-ethyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone

C21H25FN4O — CID 144701628

IUPAC1-[(2S)-4-[[5-(aziridin-2-yl)-2-pyridinyl]amino]-2-ethyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC[C@H]1C(C)C(Nc2ccc(C3CN3)cn2)c2cc(F)ccc2N1C(C)=O
InChIInChI=1S/C21H25FN4O/c1-4-18-12(2)21(25-20-8-5-14(10-24-20)17-11-23-17)16-9-15(22)6-7-19(16)26(18)13(3)27/h5-10,12,17-18,21,23H,4,11H2,1-3H3,(H,24,25)/t12?,17?,18-,21?/m0/s1
InChIKeyQFMNDRSAGKQJEI-DVJIJSQPSA-N
MW368.46 g/mol
LogP3.80
Rot. Bonds4

About 1-[(2S)-4-[[5-(aziridin-2-yl)-2-pyridinyl]amino]-2-ethyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone

1-[(2S)-4-[[5-(aziridin-2-yl)-2-pyridinyl]amino]-2-ethyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 144701628) has the molecular formula C21H25FN4O and a molecular weight of 368.46 g/mol. Its IUPAC name is 1-[(2S)-4-[[5-(aziridin-2-yl)-2-pyridinyl]amino]-2-ethyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-4-[[5-(aziridin-2-yl)-2-pyridinyl]amino]-2-ethyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
PubChem CID144701628
Molecular FormulaC21H25FN4O
Molecular Weight368.46 g/mol
Exact Mass368.20
IUPAC Name1-[(2S)-4-[[5-(aziridin-2-yl)-2-pyridinyl]amino]-2-ethyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC[C@H]1C(C)C(Nc2ccc(C3CN3)cn2)c2cc(F)ccc2N1C(C)=O
InChIInChI=1S/C21H25FN4O/c1-4-18-12(2)21(25-20-8-5-14(10-24-20)17-11-23-17)16-9-15(22)6-7-19(16)26(18)13(3)27/h5-10,12,17-18,21,23H,4,11H2,1-3H3,(H,24,25)/t12?,17?,18-,21?/m0/s1
InChIKeyQFMNDRSAGKQJEI-DVJIJSQPSA-N
XLogP3.80
TPSA67.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1-[(2S)-4-[[5-(aziridin-2-yl)-2-pyridinyl]amino]-2-ethyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone with MolForge

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Related Compounds

1-[(2S,3R,4R)-2-ethyl-6-fluoro-3-methyl-4-(pyridin-2-ylamino)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 130191337
[(2S,3R,4R)-1-acetyl-2-ethyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamic acid
CID 90428512
1-[2-ethyl-3-methyl-4-[(5-methylpyrazin-2-yl)amino]-6-piperazin-1-yl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 144701654
1-[(2S,3R,4R)-2-ethyl-3-methyl-4-[(5-methylpyrazin-2-yl)amino]-6-morpholin-4-yl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 85472797
(2S,3R)-1-acetyl-4-[(5-cyano-2-pyridinyl)amino]-2-ethyl-N,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 129081556
(3R,4R)-1-acetyl-2-ethyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 144701745
1-[(3R)-2-ethyl-3-methyl-6-morpholin-4-yl-4-(pyridin-2-ylamino)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 135265109
(2S,3R,4R)-1-acetyl-4-[(5-fluoro-2-pyridinyl)amino]-2,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxylic acid;2,2,2-trifluoroacetic acid
CID 131745662
1-acetyl-N,2-diethyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide
CID 118660258
(3R)-1-acetyl-2-cyclopropyl-4-[(5-fluoro-2-pyridinyl)amino]-N,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 139326202
(2S,3R,4R)-1-acetyl-2-ethyl-4-[(5-fluoro-4-methylpyrimidin-2-yl)amino]-N-(2-hydroxyethyl)-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 90435243
1-acetyl-2-ethyl-4-[(5-fluoro-4-methylpyrimidin-2-yl)amino]-N-(2-hydroxyethyl)-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 123712694

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-[[5-(aziridin-2-yl)-2-pyridinyl]amino]-2-ethyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-4-[[5-(aziridin-2-yl)-2-pyridinyl]amino]-2-ethyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 144701628) is 1-[(2S)-4-[[5-(aziridin-2-yl)-2-pyridinyl]amino]-2-ethyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-4-[[5-(aziridin-2-yl)-2-pyridinyl]amino]-2-ethyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-4-[[5-(aziridin-2-yl)-2-pyridinyl]amino]-2-ethyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone is CC[C@H]1C(C)C(Nc2ccc(C3CN3)cn2)c2cc(F)ccc2N1C(C)=O.
What is the InChIKey of 1-[(2S)-4-[[5-(aziridin-2-yl)-2-pyridinyl]amino]-2-ethyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The InChIKey is QFMNDRSAGKQJEI-DVJIJSQPSA-N. The full InChI is InChI=1S/C21H25FN4O/c1-4-18-12(2)21(25-20-8-5-14(10-24-20)17-11-23-17)16-9-15(22)6-7-19(16)26(18)13(3)27/h5-10,12,17-18,21,23H,4,11H2,1-3H3,(H,24,25)/t12?,17?,18-,21?/m0/s1.
What are the key properties of 1-[(2S)-4-[[5-(aziridin-2-yl)-2-pyridinyl]amino]-2-ethyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
1-[(2S)-4-[[5-(aziridin-2-yl)-2-pyridinyl]amino]-2-ethyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 368.46 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-[[5-(aziridin-2-yl)-2-pyridinyl]amino]-2-ethyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 144701628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).