(4S)-4-[[7-(4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]pyrrolidin-2-one;sulfane

C22H25N5O3S — CID 160729539

IUPAC(4S)-4-[[7-(4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]pyrrolidin-2-one;sulfane
SMILESO=C1C[C@H](COc2nc(-c3ccc(N4CCOCC4)cc3)cc3nccnc23)CN1.S
InChIInChI=1S/C22H23N5O3.H2S/c28-20-11-15(13-25-20)14-30-22-21-19(23-5-6-24-21)12-18(26-22)16-1-3-17(4-2-16)27-7-9-29-10-8-27;/h1-6,12,15H,7-11,13-14H2,(H,25,28);1H2/t15-;/m0./s1
InChIKeyRUDOJIJLWGZCEQ-RSAXXLAASA-N
MW439.54 g/mol
LogP2.16
Rot. Bonds5

About (4S)-4-[[7-(4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]pyrrolidin-2-one;sulfane

(4S)-4-[[7-(4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]pyrrolidin-2-one;sulfane (PubChem CID 160729539) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is (4S)-4-[[7-(4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]pyrrolidin-2-one;sulfane.

Molecular Properties

Compound Name(4S)-4-[[7-(4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]pyrrolidin-2-one;sulfane
PubChem CID160729539
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC Name(4S)-4-[[7-(4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]pyrrolidin-2-one;sulfane
SMILESO=C1C[C@H](COc2nc(-c3ccc(N4CCOCC4)cc3)cc3nccnc23)CN1.S
InChIInChI=1S/C22H23N5O3.H2S/c28-20-11-15(13-25-20)14-30-22-21-19(23-5-6-24-21)12-18(26-22)16-1-3-17(4-2-16)27-7-9-29-10-8-27;/h1-6,12,15H,7-11,13-14H2,(H,25,28);1H2/t15-;/m0./s1
InChIKeyRUDOJIJLWGZCEQ-RSAXXLAASA-N
XLogP2.16
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(4R)-4-[[7-[4-(dimethylamino)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]pyrrolidin-2-one
CID 118633325
4-[[7-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]pyrrolidin-2-one
CID 118624756
4-[(7-chloropyrido[3,4-b]pyrazin-5-yl)oxymethyl]pyrrolidin-2-one
CID 90202720
(2S)-2-[[7-(4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]-4-propan-2-ylsulfonylmorpholine
CID 75203276
N-methyl-2-[[7-(4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholine-4-sulfonamide
CID 140851094
2-[[7-(4-pyrrolidin-1-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholine-4-sulfonamide
CID 129178697
4-[4-[5-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)pyrido[3,4-b]pyrazin-7-yl]phenyl]morpholine
CID 71113776
(4R)-4-[[7-[4-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-yl]oxymethyl]pyrrolidin-2-one
CID 58072029
(2S)-2-[[7-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]-4-methylsulfonylmorpholine
CID 75203400
(3S)-1-[7-(4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]pyrrolidine-3-carboxylic acid
CID 71113836
(4R)-4-[[7-[3-methoxy-4-(oxan-4-ylmethoxy)phenyl]-1,6-naphthyridin-5-yl]oxymethyl]pyrrolidin-2-one
CID 58072091
(2S)-2-[[7-[4-(4,4-difluoropiperidin-1-yl)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholine-4-sulfonamide
CID 75203772

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[7-(4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]pyrrolidin-2-one;sulfane?
The IUPAC name of (4S)-4-[[7-(4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]pyrrolidin-2-one;sulfane (CID 160729539) is (4S)-4-[[7-(4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]pyrrolidin-2-one;sulfane.
What is the SMILES notation for (4S)-4-[[7-(4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]pyrrolidin-2-one;sulfane?
The canonical SMILES for (4S)-4-[[7-(4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]pyrrolidin-2-one;sulfane is O=C1C[C@H](COc2nc(-c3ccc(N4CCOCC4)cc3)cc3nccnc23)CN1.S.
What is the InChIKey of (4S)-4-[[7-(4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]pyrrolidin-2-one;sulfane?
The InChIKey is RUDOJIJLWGZCEQ-RSAXXLAASA-N. The full InChI is InChI=1S/C22H23N5O3.H2S/c28-20-11-15(13-25-20)14-30-22-21-19(23-5-6-24-21)12-18(26-22)16-1-3-17(4-2-16)27-7-9-29-10-8-27;/h1-6,12,15H,7-11,13-14H2,(H,25,28);1H2/t15-;/m0./s1.
What are the key properties of (4S)-4-[[7-(4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]pyrrolidin-2-one;sulfane?
(4S)-4-[[7-(4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]pyrrolidin-2-one;sulfane has a molecular weight of 439.54 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[7-(4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]pyrrolidin-2-one;sulfane is sourced from PubChem (CID 160729539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).