(2S)-2-[[7-(4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]-4-propan-2-ylsulfonylmorpholine

C25H31N5O5S — CID 75203276

IUPAC(2S)-2-[[7-(4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]-4-propan-2-ylsulfonylmorpholine
SMILESCC(C)S(=O)(=O)N1CCO[C@H](COc2nc(-c3ccc(N4CCOCC4)cc3)cc3nccnc23)C1
InChIInChI=1S/C25H31N5O5S/c1-18(2)36(31,32)30-11-14-34-21(16-30)17-35-25-24-23(26-7-8-27-24)15-22(28-25)19-3-5-20(6-4-19)29-9-12-33-13-10-29/h3-8,15,18,21H,9-14,16-17H2,1-2H3/t21-/m0/s1
InChIKeyKRTGTJMCJONTRI-NRFANRHFSA-N
MW513.62 g/mol
LogP2.35
Rot. Bonds7

About (2S)-2-[[7-(4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]-4-propan-2-ylsulfonylmorpholine

(2S)-2-[[7-(4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]-4-propan-2-ylsulfonylmorpholine (PubChem CID 75203276) has the molecular formula C25H31N5O5S and a molecular weight of 513.62 g/mol. Its IUPAC name is (2S)-2-[[7-(4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]-4-propan-2-ylsulfonylmorpholine.

Molecular Properties

Compound Name(2S)-2-[[7-(4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]-4-propan-2-ylsulfonylmorpholine
PubChem CID75203276
Molecular FormulaC25H31N5O5S
Molecular Weight513.62 g/mol
Exact Mass513.20
IUPAC Name(2S)-2-[[7-(4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]-4-propan-2-ylsulfonylmorpholine
SMILESCC(C)S(=O)(=O)N1CCO[C@H](COc2nc(-c3ccc(N4CCOCC4)cc3)cc3nccnc23)C1
InChIInChI=1S/C25H31N5O5S/c1-18(2)36(31,32)30-11-14-34-21(16-30)17-35-25-24-23(26-7-8-27-24)15-22(28-25)19-3-5-20(6-4-19)29-9-12-33-13-10-29/h3-8,15,18,21H,9-14,16-17H2,1-2H3/t21-/m0/s1
InChIKeyKRTGTJMCJONTRI-NRFANRHFSA-N
XLogP2.35
TPSA106.98 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.62
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[7-(4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]-4-propan-2-ylsulfonylmorpholine?
The IUPAC name of (2S)-2-[[7-(4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]-4-propan-2-ylsulfonylmorpholine (CID 75203276) is (2S)-2-[[7-(4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]-4-propan-2-ylsulfonylmorpholine.
What is the SMILES notation for (2S)-2-[[7-(4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]-4-propan-2-ylsulfonylmorpholine?
The canonical SMILES for (2S)-2-[[7-(4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]-4-propan-2-ylsulfonylmorpholine is CC(C)S(=O)(=O)N1CCO[C@H](COc2nc(-c3ccc(N4CCOCC4)cc3)cc3nccnc23)C1.
What is the InChIKey of (2S)-2-[[7-(4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]-4-propan-2-ylsulfonylmorpholine?
The InChIKey is KRTGTJMCJONTRI-NRFANRHFSA-N. The full InChI is InChI=1S/C25H31N5O5S/c1-18(2)36(31,32)30-11-14-34-21(16-30)17-35-25-24-23(26-7-8-27-24)15-22(28-25)19-3-5-20(6-4-19)29-9-12-33-13-10-29/h3-8,15,18,21H,9-14,16-17H2,1-2H3/t21-/m0/s1.
What are the key properties of (2S)-2-[[7-(4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]-4-propan-2-ylsulfonylmorpholine?
(2S)-2-[[7-(4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]-4-propan-2-ylsulfonylmorpholine has a molecular weight of 513.62 g/mol, XLogP of 2.35, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[7-(4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]-4-propan-2-ylsulfonylmorpholine is sourced from PubChem (CID 75203276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).