[(2S)-2-[[7-[4-(dimethylamino)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholin-4-yl]-(4-hydroxycyclohexyl)methanone;methane;sulfane

C28H41N5O4S2 — CID 160813289

About [(2S)-2-[[7-[4-(dimethylamino)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholin-4-yl]-(4-hydroxycyclohexyl)methanone;methane;sulfane

[(2S)-2-[[7-[4-(dimethylamino)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholin-4-yl]-(4-hydroxycyclohexyl)methanone;methane;sulfane (PubChem CID 160813289) has the molecular formula C28H41N5O4S2 and a molecular weight of 575.80 g/mol. Its IUPAC name is [(2S)-2-[[7-[4-(dimethylamino)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholin-4-yl]-(4-hydroxycyclohexyl)methanone;methane;sulfane.

Molecular Properties

• Compound Name: [(2S)-2-[[7-[4-(dimethylamino)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholin-4-yl]-(4-hydroxycyclohexyl)methanone;methane;sulfane
• PubChem CID: 160813289
• Molecular Formula: C28H41N5O4S2
• Molecular Weight: 575.80 g/mol
• Exact Mass: 575.26
• IUPAC Name: [(2S)-2-[[7-[4-(dimethylamino)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholin-4-yl]-(4-hydroxycyclohexyl)methanone;methane;sulfane
• SMILES: C.CN(C)c1ccc(-c2cc3nccnc3c(OC[C@@H]3CN(C(=O)C4CCC(O)CC4)CCO3)n2)cc1.S.S
• InChI: InChI=1S/C27H33N5O4.CH4.2H2S/c1-31(2)20-7-3-18(4-8-20)23-15-24-25(29-12-11-28-24)26(30-23)36-17-22-16-32(13-14-35-22)27(34)19-5-9-21(33)10-6-19;;;/h3-4,7-8,11-12,15,19,21-22,33H,5-6,9-10,13-14,16-17H2,1-2H3;1H4;2*1H2/t19?,21?,22-;;;/m0.../s1
• InChIKey: SEOQFNNYQNFUKF-HOYQVZOPSA-N
• XLogP: 3.78
• TPSA: 100.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.80
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[7-[4-(dimethylamino)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholin-4-yl]-(4-hydroxycyclohexyl)methanone;methane;sulfane?

The IUPAC name of [(2S)-2-[[7-[4-(dimethylamino)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholin-4-yl]-(4-hydroxycyclohexyl)methanone;methane;sulfane (CID 160813289) is [(2S)-2-[[7-[4-(dimethylamino)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholin-4-yl]-(4-hydroxycyclohexyl)methanone;methane;sulfane.

What is the SMILES notation for [(2S)-2-[[7-[4-(dimethylamino)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholin-4-yl]-(4-hydroxycyclohexyl)methanone;methane;sulfane?

The canonical SMILES for [(2S)-2-[[7-[4-(dimethylamino)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholin-4-yl]-(4-hydroxycyclohexyl)methanone;methane;sulfane is C.CN(C)c1ccc(-c2cc3nccnc3c(OC[C@@H]3CN(C(=O)C4CCC(O)CC4)CCO3)n2)cc1.S.S.

What is the InChIKey of [(2S)-2-[[7-[4-(dimethylamino)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholin-4-yl]-(4-hydroxycyclohexyl)methanone;methane;sulfane?

The InChIKey is SEOQFNNYQNFUKF-HOYQVZOPSA-N. The full InChI is InChI=1S/C27H33N5O4.CH4.2H2S/c1-31(2)20-7-3-18(4-8-20)23-15-24-25(29-12-11-28-24)26(30-23)36-17-22-16-32(13-14-35-22)27(34)19-5-9-21(33)10-6-19;;;/h3-4,7-8,11-12,15,19,21-22,33H,5-6,9-10,13-14,16-17H2,1-2H3;1H4;2*1H2/t19?,21?,22-;;;/m0.../s1.

What are the key properties of [(2S)-2-[[7-[4-(dimethylamino)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholin-4-yl]-(4-hydroxycyclohexyl)methanone;methane;sulfane?

[(2S)-2-[[7-[4-(dimethylamino)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholin-4-yl]-(4-hydroxycyclohexyl)methanone;methane;sulfane has a molecular weight of 575.80 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[7-[4-(dimethylamino)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholin-4-yl]-(4-hydroxycyclohexyl)methanone;methane;sulfane is sourced from PubChem (CID 160813289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).