1-[3-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-4-ethoxypyrrolidin-1-yl]butan-1-one

C24H32Cl2N4O2 — CID 10217448

IUPAC1-[3-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-4-ethoxypyrrolidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CC(Nc2nc(CC)c(-c3ccc(Cl)cc3Cl)nc2CC)C(OCC)C1
InChIInChI=1S/C24H32Cl2N4O2/c1-5-9-22(31)30-13-20(21(14-30)32-8-4)29-24-19(7-3)27-23(18(6-2)28-24)16-11-10-15(25)12-17(16)26/h10-12,20-21H,5-9,13-14H2,1-4H3,(H,28,29)
InChIKeyCMTAYMWJHPQOII-UHFFFAOYSA-N
MW479.45 g/mol
LogP5.40
Rot. Bonds9

About 1-[3-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-4-ethoxypyrrolidin-1-yl]butan-1-one

1-[3-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-4-ethoxypyrrolidin-1-yl]butan-1-one (PubChem CID 10217448) has the molecular formula C24H32Cl2N4O2 and a molecular weight of 479.45 g/mol. Its IUPAC name is 1-[3-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-4-ethoxypyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[3-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-4-ethoxypyrrolidin-1-yl]butan-1-one
PubChem CID10217448
Molecular FormulaC24H32Cl2N4O2
Molecular Weight479.45 g/mol
Exact Mass478.19
IUPAC Name1-[3-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-4-ethoxypyrrolidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CC(Nc2nc(CC)c(-c3ccc(Cl)cc3Cl)nc2CC)C(OCC)C1
InChIInChI=1S/C24H32Cl2N4O2/c1-5-9-22(31)30-13-20(21(14-30)32-8-4)29-24-19(7-3)27-23(18(6-2)28-24)16-11-10-15(25)12-17(16)26/h10-12,20-21H,5-9,13-14H2,1-4H3,(H,28,29)
InChIKeyCMTAYMWJHPQOII-UHFFFAOYSA-N
XLogP5.40
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.45
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-4-ethoxypyrrolidin-1-yl]ethanone
CID 10238466
methyl 3-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-4-propoxypyrrolidine-1-carboxylate
CID 22147370
5-(2,4-dichlorophenyl)-N-[(3R,4S)-4-ethoxy-1-pyrimidin-2-ylpyrrolidin-3-yl]-3,6-diethylpyrazin-2-amine
CID 11167686
3-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-4-hydroxypyrrolidine-1-carboxylic acid
CID 22147412
2-morpholin-4-ylethyl 3-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylate
CID 22147372
(3R,4S)-3-[[5-(2,4-dichlorophenyl)-3,6-bis(methoxymethyl)pyrazin-2-yl]amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylic acid
CID 87941253
5-(2-chloro-4-methoxyphenyl)-N-[(3R,4S)-4-ethoxy-1-(4-methoxy-2-pyridinyl)pyrrolidin-3-yl]-3,6-diethylpyrazin-2-amine
CID 58914565
5-(2-chloro-4-methoxyphenyl)-N-[(3R,4S)-4-ethoxy-1-pyridin-2-ylpyrrolidin-3-yl]-3,6-diethylpyrazin-2-amine
CID 11167579
(3R,4S)-3-[[2-(2,4-dichlorophenyl)-1,4-dimethyl-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylic acid
CID 70033146
5-(2,4-dichlorophenyl)-3,6-diethyl-N-[(1R,2S)-2-propoxy-2,3-dihydro-1H-inden-1-yl]pyrazin-2-amine
CID 10310823
2-[1-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl]acetic acid
CID 68811911
(1S,2R)-1-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-ol
CID 58583269

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-4-ethoxypyrrolidin-1-yl]butan-1-one?
The IUPAC name of 1-[3-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-4-ethoxypyrrolidin-1-yl]butan-1-one (CID 10217448) is 1-[3-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-4-ethoxypyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 1-[3-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-4-ethoxypyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 1-[3-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-4-ethoxypyrrolidin-1-yl]butan-1-one is CCCC(=O)N1CC(Nc2nc(CC)c(-c3ccc(Cl)cc3Cl)nc2CC)C(OCC)C1.
What is the InChIKey of 1-[3-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-4-ethoxypyrrolidin-1-yl]butan-1-one?
The InChIKey is CMTAYMWJHPQOII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32Cl2N4O2/c1-5-9-22(31)30-13-20(21(14-30)32-8-4)29-24-19(7-3)27-23(18(6-2)28-24)16-11-10-15(25)12-17(16)26/h10-12,20-21H,5-9,13-14H2,1-4H3,(H,28,29).
What are the key properties of 1-[3-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-4-ethoxypyrrolidin-1-yl]butan-1-one?
1-[3-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-4-ethoxypyrrolidin-1-yl]butan-1-one has a molecular weight of 479.45 g/mol, XLogP of 5.40, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-4-ethoxypyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 10217448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).