5-[(2S)-2-[[7-[4-(dimethylamino)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholin-4-yl]-5-oxopentanenitrile

C25H28N6O3 — CID 75203145

IUPAC5-[(2S)-2-[[7-[4-(dimethylamino)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholin-4-yl]-5-oxopentanenitrile
SMILESCN(C)c1ccc(-c2cc3nccnc3c(OC[C@@H]3CN(C(=O)CCCC#N)CCO3)n2)cc1
InChIInChI=1S/C25H28N6O3/c1-30(2)19-8-6-18(7-9-19)21-15-22-24(28-12-11-27-22)25(29-21)34-17-20-16-31(13-14-33-20)23(32)5-3-4-10-26/h6-9,11-12,15,20H,3-5,13-14,16-17H2,1-2H3/t20-/m0/s1
InChIKeyCACASQLGTXPJAR-FQEVSTJZSA-N
MW460.54 g/mol
LogP3.06
Rot. Bonds8

About 5-[(2S)-2-[[7-[4-(dimethylamino)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholin-4-yl]-5-oxopentanenitrile

5-[(2S)-2-[[7-[4-(dimethylamino)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholin-4-yl]-5-oxopentanenitrile (PubChem CID 75203145) has the molecular formula C25H28N6O3 and a molecular weight of 460.54 g/mol. Its IUPAC name is 5-[(2S)-2-[[7-[4-(dimethylamino)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholin-4-yl]-5-oxopentanenitrile.

Molecular Properties

Compound Name5-[(2S)-2-[[7-[4-(dimethylamino)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholin-4-yl]-5-oxopentanenitrile
PubChem CID75203145
Molecular FormulaC25H28N6O3
Molecular Weight460.54 g/mol
Exact Mass460.22
IUPAC Name5-[(2S)-2-[[7-[4-(dimethylamino)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholin-4-yl]-5-oxopentanenitrile
SMILESCN(C)c1ccc(-c2cc3nccnc3c(OC[C@@H]3CN(C(=O)CCCC#N)CCO3)n2)cc1
InChIInChI=1S/C25H28N6O3/c1-30(2)19-8-6-18(7-9-19)21-15-22-24(28-12-11-27-22)25(29-21)34-17-20-16-31(13-14-33-20)23(32)5-3-4-10-26/h6-9,11-12,15,20H,3-5,13-14,16-17H2,1-2H3/t20-/m0/s1
InChIKeyCACASQLGTXPJAR-FQEVSTJZSA-N
XLogP3.06
TPSA104.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(2S)-2-[[7-[4-(dimethylamino)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholin-4-yl]ethanone
CID 75202898
(2S)-2-[[7-[4-(dimethylamino)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]-N-methylmorpholine-4-carboxamide
CID 118474575
(2,2-difluorocyclopropyl)-[(2S)-2-[[7-[4-(dimethylamino)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholin-4-yl]methanone
CID 90213354
[(2S)-2-[[7-[4-(dimethylamino)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholin-4-yl]-(4-hydroxycyclohexyl)methanone;methane;sulfane
CID 160813289
(2S)-3-[(2S)-2-[[7-[4-(dimethylamino)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholin-4-yl]-2-hydroxypropanal
CID 134348297
1-[(2S)-2-[[7-[4-(dimethylamino)-3,5-dimethylphenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholin-4-yl]ethanone
CID 118633257
1-[2-[[7-[4-(dimethylamino)-3-fluorophenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholin-4-yl]ethanone
CID 129178702
(2S)-2-[[7-(4-tert-butylphenyl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholine-4-carboxamide
CID 118633318
(2S)-2-[[7-[4-[(2R)-2-hydroxypropyl]phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholine-4-carboxamide
CID 134348294
(2S)-2-[[7-[3-chloro-4-(dimethylamino)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholine-4-carboxamide;sulfane
CID 158925871
(2S)-2-[[7-[4-(dimethylamino)-3-fluorophenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]-N-methylmorpholine-4-carboxamide
CID 118633293
(2S)-2-[[7-[4-(dimethylamino)-3-fluorophenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholine-4-carboxamide;sulfane
CID 161481119

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-2-[[7-[4-(dimethylamino)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholin-4-yl]-5-oxopentanenitrile?
The IUPAC name of 5-[(2S)-2-[[7-[4-(dimethylamino)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholin-4-yl]-5-oxopentanenitrile (CID 75203145) is 5-[(2S)-2-[[7-[4-(dimethylamino)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholin-4-yl]-5-oxopentanenitrile.
What is the SMILES notation for 5-[(2S)-2-[[7-[4-(dimethylamino)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholin-4-yl]-5-oxopentanenitrile?
The canonical SMILES for 5-[(2S)-2-[[7-[4-(dimethylamino)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholin-4-yl]-5-oxopentanenitrile is CN(C)c1ccc(-c2cc3nccnc3c(OC[C@@H]3CN(C(=O)CCCC#N)CCO3)n2)cc1.
What is the InChIKey of 5-[(2S)-2-[[7-[4-(dimethylamino)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholin-4-yl]-5-oxopentanenitrile?
The InChIKey is CACASQLGTXPJAR-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H28N6O3/c1-30(2)19-8-6-18(7-9-19)21-15-22-24(28-12-11-27-22)25(29-21)34-17-20-16-31(13-14-33-20)23(32)5-3-4-10-26/h6-9,11-12,15,20H,3-5,13-14,16-17H2,1-2H3/t20-/m0/s1.
What are the key properties of 5-[(2S)-2-[[7-[4-(dimethylamino)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholin-4-yl]-5-oxopentanenitrile?
5-[(2S)-2-[[7-[4-(dimethylamino)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholin-4-yl]-5-oxopentanenitrile has a molecular weight of 460.54 g/mol, XLogP of 3.06, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-2-[[7-[4-(dimethylamino)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholin-4-yl]-5-oxopentanenitrile is sourced from PubChem (CID 75203145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).