(3S,4R)-3-[[5-(2-chloro-4-methoxyphenyl)-3,6-diethylpyrazin-2-yl]amino]-4-propoxyoxolan-2-one

C22H28ClN3O4 — CID 58583309

IUPAC(3S,4R)-3-[[5-(2-chloro-4-methoxyphenyl)-3,6-diethylpyrazin-2-yl]amino]-4-propoxyoxolan-2-one
SMILESCCCO[C@H]1COC(=O)[C@H]1Nc1nc(CC)c(-c2ccc(OC)cc2Cl)nc1CC
InChIInChI=1S/C22H28ClN3O4/c1-5-10-29-18-12-30-22(27)20(18)26-21-17(7-3)24-19(16(6-2)25-21)14-9-8-13(28-4)11-15(14)23/h8-9,11,18,20H,5-7,10,12H2,1-4H3,(H,25,26)/t18-,20-/m0/s1
InChIKeyVZNKBXVIIPXUMJ-ICSRJNTNSA-N
MW433.94 g/mol
LogP4.06
Rot. Bonds9

About (3S,4R)-3-[[5-(2-chloro-4-methoxyphenyl)-3,6-diethylpyrazin-2-yl]amino]-4-propoxyoxolan-2-one

(3S,4R)-3-[[5-(2-chloro-4-methoxyphenyl)-3,6-diethylpyrazin-2-yl]amino]-4-propoxyoxolan-2-one (PubChem CID 58583309) has the molecular formula C22H28ClN3O4 and a molecular weight of 433.94 g/mol. Its IUPAC name is (3S,4R)-3-[[5-(2-chloro-4-methoxyphenyl)-3,6-diethylpyrazin-2-yl]amino]-4-propoxyoxolan-2-one.

Molecular Properties

Compound Name(3S,4R)-3-[[5-(2-chloro-4-methoxyphenyl)-3,6-diethylpyrazin-2-yl]amino]-4-propoxyoxolan-2-one
PubChem CID58583309
Molecular FormulaC22H28ClN3O4
Molecular Weight433.94 g/mol
Exact Mass433.18
IUPAC Name(3S,4R)-3-[[5-(2-chloro-4-methoxyphenyl)-3,6-diethylpyrazin-2-yl]amino]-4-propoxyoxolan-2-one
SMILESCCCO[C@H]1COC(=O)[C@H]1Nc1nc(CC)c(-c2ccc(OC)cc2Cl)nc1CC
InChIInChI=1S/C22H28ClN3O4/c1-5-10-29-18-12-30-22(27)20(18)26-21-17(7-3)24-19(16(6-2)25-21)14-9-8-13(28-4)11-15(14)23/h8-9,11,18,20H,5-7,10,12H2,1-4H3,(H,25,26)/t18-,20-/m0/s1
InChIKeyVZNKBXVIIPXUMJ-ICSRJNTNSA-N
XLogP4.06
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.94
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S,4R)-3-[[5-(2-chloro-4-methoxyphenyl)-3,6-diethylpyrazin-2-yl]amino]-4-propoxyoxolan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4R)-3-[[5-(2-chloro-4-methoxyphenyl)-3,6-diethylpyrazin-2-yl]amino]-4-(3-fluoropropoxy)oxolan-2-one
CID 58583504
5-(2,4-dichlorophenyl)-3,6-diethyl-N-[(1R,2S)-2-propoxy-2,3-dihydro-1H-inden-1-yl]pyrazin-2-amine
CID 10310823
methyl 3-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-4-propoxypyrrolidine-1-carboxylate
CID 22147370
[1-[[5-(2-chloro-4-methoxyphenyl)-3,6-diethylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] 2-(methylamino)acetate
CID 22147318
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)-3,6-diethyl-N-pyrrolidin-1-ylpyrazin-2-amine;methoxyethane
CID 142247125
5-(2-chloro-4-methoxyphenyl)-N-[(3R,4S)-4-ethoxy-1-pyridin-2-ylpyrrolidin-3-yl]-3,6-diethylpyrazin-2-amine
CID 11167579
5-(2-chloro-4-methoxyphenyl)-N-[(3R,4R)-4-ethoxy-1-(4-methoxypyrimidin-2-yl)pyrrolidin-3-yl]-3,6-diethylpyrazin-2-amine
CID 69424833
5-(2-chloro-4-methoxyphenyl)-3-cyclopropyl-N-[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]-6-ethylpyrazin-2-amine
CID 58583351
5-(2,4-dichlorophenyl)-3,6-diethyl-N-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)pyrazin-2-amine
CID 10127588
5-(2,4-dichlorophenyl)-3,6-diethyl-N-[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]pyrazin-2-amine
CID 58583285
5-(2,4-dichlorophenyl)-3,6-diethyl-N-[(1S,2S)-2-ethyl-2,3-dihydro-1H-inden-1-yl]pyrazin-2-amine
CID 58583381

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-[[5-(2-chloro-4-methoxyphenyl)-3,6-diethylpyrazin-2-yl]amino]-4-propoxyoxolan-2-one?
The IUPAC name of (3S,4R)-3-[[5-(2-chloro-4-methoxyphenyl)-3,6-diethylpyrazin-2-yl]amino]-4-propoxyoxolan-2-one (CID 58583309) is (3S,4R)-3-[[5-(2-chloro-4-methoxyphenyl)-3,6-diethylpyrazin-2-yl]amino]-4-propoxyoxolan-2-one.
What is the SMILES notation for (3S,4R)-3-[[5-(2-chloro-4-methoxyphenyl)-3,6-diethylpyrazin-2-yl]amino]-4-propoxyoxolan-2-one?
The canonical SMILES for (3S,4R)-3-[[5-(2-chloro-4-methoxyphenyl)-3,6-diethylpyrazin-2-yl]amino]-4-propoxyoxolan-2-one is CCCO[C@H]1COC(=O)[C@H]1Nc1nc(CC)c(-c2ccc(OC)cc2Cl)nc1CC.
What is the InChIKey of (3S,4R)-3-[[5-(2-chloro-4-methoxyphenyl)-3,6-diethylpyrazin-2-yl]amino]-4-propoxyoxolan-2-one?
The InChIKey is VZNKBXVIIPXUMJ-ICSRJNTNSA-N. The full InChI is InChI=1S/C22H28ClN3O4/c1-5-10-29-18-12-30-22(27)20(18)26-21-17(7-3)24-19(16(6-2)25-21)14-9-8-13(28-4)11-15(14)23/h8-9,11,18,20H,5-7,10,12H2,1-4H3,(H,25,26)/t18-,20-/m0/s1.
What are the key properties of (3S,4R)-3-[[5-(2-chloro-4-methoxyphenyl)-3,6-diethylpyrazin-2-yl]amino]-4-propoxyoxolan-2-one?
(3S,4R)-3-[[5-(2-chloro-4-methoxyphenyl)-3,6-diethylpyrazin-2-yl]amino]-4-propoxyoxolan-2-one has a molecular weight of 433.94 g/mol, XLogP of 4.06, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-[[5-(2-chloro-4-methoxyphenyl)-3,6-diethylpyrazin-2-yl]amino]-4-propoxyoxolan-2-one is sourced from PubChem (CID 58583309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).