(2S)-2-[[7-[4-(dimethylamino)-3-fluorophenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholine-4-carboxamide;sulfane

C21H25FN6O3S — CID 161481119

IUPAC(2S)-2-[[7-[4-(dimethylamino)-3-fluorophenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholine-4-carboxamide;sulfane
SMILESCN(C)c1ccc(-c2cc3nccnc3c(OC[C@@H]3CN(C(N)=O)CCO3)n2)cc1F.S
InChIInChI=1S/C21H23FN6O3.H2S/c1-27(2)18-4-3-13(9-15(18)22)16-10-17-19(25-6-5-24-17)20(26-16)31-12-14-11-28(21(23)29)7-8-30-14;/h3-6,9-10,14H,7-8,11-12H2,1-2H3,(H2,23,29);1H2/t14-;/m0./s1
InChIKeyWEJBTFLZWLENHQ-UQKRIMTDSA-N
MW460.54 g/mol
LogP2.17
Rot. Bonds5

About (2S)-2-[[7-[4-(dimethylamino)-3-fluorophenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholine-4-carboxamide;sulfane

(2S)-2-[[7-[4-(dimethylamino)-3-fluorophenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholine-4-carboxamide;sulfane (PubChem CID 161481119) has the molecular formula C21H25FN6O3S and a molecular weight of 460.54 g/mol. Its IUPAC name is (2S)-2-[[7-[4-(dimethylamino)-3-fluorophenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholine-4-carboxamide;sulfane.

Molecular Properties

Compound Name(2S)-2-[[7-[4-(dimethylamino)-3-fluorophenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholine-4-carboxamide;sulfane
PubChem CID161481119
Molecular FormulaC21H25FN6O3S
Molecular Weight460.54 g/mol
Exact Mass460.17
IUPAC Name(2S)-2-[[7-[4-(dimethylamino)-3-fluorophenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholine-4-carboxamide;sulfane
SMILESCN(C)c1ccc(-c2cc3nccnc3c(OC[C@@H]3CN(C(N)=O)CCO3)n2)cc1F.S
InChIInChI=1S/C21H23FN6O3.H2S/c1-27(2)18-4-3-13(9-15(18)22)16-10-17-19(25-6-5-24-17)20(26-16)31-12-14-11-28(21(23)29)7-8-30-14;/h3-6,9-10,14H,7-8,11-12H2,1-2H3,(H2,23,29);1H2/t14-;/m0./s1
InChIKeyWEJBTFLZWLENHQ-UQKRIMTDSA-N
XLogP2.17
TPSA106.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[7-[4-(dimethylamino)-3-fluorophenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholine-4-carboxamide;sulfane 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

1-[2-[[7-[4-(dimethylamino)-3-fluorophenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholin-4-yl]ethanone
CID 129178702
(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-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
1-[(2S)-2-[[7-[4-(dimethylamino)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholin-4-yl]ethanone
CID 75202898
(2S)-2-[[7-(1,1-dimethyl-3H-2-benzofuran-5-yl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholine-4-carboxamide
CID 90213304
(2S)-2-[[7-[4-(dimethylamino)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]-N-methylmorpholine-4-carboxamide
CID 118474575
[(2S)-2-[[7-[4-(dimethylamino)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholin-4-yl]-(4-hydroxycyclohexyl)methanone;methane;sulfane
CID 160813289
(2,2-difluorocyclopropyl)-[(2S)-2-[[7-[4-(dimethylamino)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholin-4-yl]methanone
CID 90213354
1-[(2S)-2-[[7-[4-(dimethylamino)-3,5-dimethylphenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholin-4-yl]ethanone
CID 118633257
(2S)-2-[(7-chloropyrido[3,4-b]pyrazin-5-yl)oxymethyl]morpholine-4-carboxamide
CID 90213281

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[7-[4-(dimethylamino)-3-fluorophenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholine-4-carboxamide;sulfane?
The IUPAC name of (2S)-2-[[7-[4-(dimethylamino)-3-fluorophenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholine-4-carboxamide;sulfane (CID 161481119) is (2S)-2-[[7-[4-(dimethylamino)-3-fluorophenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholine-4-carboxamide;sulfane.
What is the SMILES notation for (2S)-2-[[7-[4-(dimethylamino)-3-fluorophenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholine-4-carboxamide;sulfane?
The canonical SMILES for (2S)-2-[[7-[4-(dimethylamino)-3-fluorophenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholine-4-carboxamide;sulfane is CN(C)c1ccc(-c2cc3nccnc3c(OC[C@@H]3CN(C(N)=O)CCO3)n2)cc1F.S.
What is the InChIKey of (2S)-2-[[7-[4-(dimethylamino)-3-fluorophenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholine-4-carboxamide;sulfane?
The InChIKey is WEJBTFLZWLENHQ-UQKRIMTDSA-N. The full InChI is InChI=1S/C21H23FN6O3.H2S/c1-27(2)18-4-3-13(9-15(18)22)16-10-17-19(25-6-5-24-17)20(26-16)31-12-14-11-28(21(23)29)7-8-30-14;/h3-6,9-10,14H,7-8,11-12H2,1-2H3,(H2,23,29);1H2/t14-;/m0./s1.
What are the key properties of (2S)-2-[[7-[4-(dimethylamino)-3-fluorophenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholine-4-carboxamide;sulfane?
(2S)-2-[[7-[4-(dimethylamino)-3-fluorophenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholine-4-carboxamide;sulfane has a molecular weight of 460.54 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[7-[4-(dimethylamino)-3-fluorophenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholine-4-carboxamide;sulfane is sourced from PubChem (CID 161481119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).