3-[3-[4-(2-morpholin-4-ylethoxy)phenyl]pyrido[2,3-b]pyrazin-6-yl]-1-prop-2-enyl-1-sulfanylurea

C23H26N6O3S — CID 88994442

IUPAC3-[3-[4-(2-morpholin-4-ylethoxy)phenyl]pyrido[2,3-b]pyrazin-6-yl]-1-prop-2-enyl-1-sulfanylurea
SMILESC=CCN(S)C(=O)Nc1ccc2ncc(-c3ccc(OCCN4CCOCC4)cc3)nc2n1
InChIInChI=1S/C23H26N6O3S/c1-2-9-29(33)23(30)27-21-8-7-19-22(26-21)25-20(16-24-19)17-3-5-18(6-4-17)32-15-12-28-10-13-31-14-11-28/h2-8,16,33H,1,9-15H2,(H,25,26,27,30)
InChIKeyPNCMDDVRYQMZNS-UHFFFAOYSA-N
MW466.57 g/mol
LogP3.27
Rot. Bonds8

About 3-[3-[4-(2-morpholin-4-ylethoxy)phenyl]pyrido[2,3-b]pyrazin-6-yl]-1-prop-2-enyl-1-sulfanylurea

3-[3-[4-(2-morpholin-4-ylethoxy)phenyl]pyrido[2,3-b]pyrazin-6-yl]-1-prop-2-enyl-1-sulfanylurea (PubChem CID 88994442) has the molecular formula C23H26N6O3S and a molecular weight of 466.57 g/mol. Its IUPAC name is 3-[3-[4-(2-morpholin-4-ylethoxy)phenyl]pyrido[2,3-b]pyrazin-6-yl]-1-prop-2-enyl-1-sulfanylurea.

Molecular Properties

Compound Name3-[3-[4-(2-morpholin-4-ylethoxy)phenyl]pyrido[2,3-b]pyrazin-6-yl]-1-prop-2-enyl-1-sulfanylurea
PubChem CID88994442
Molecular FormulaC23H26N6O3S
Molecular Weight466.57 g/mol
Exact Mass466.18
IUPAC Name3-[3-[4-(2-morpholin-4-ylethoxy)phenyl]pyrido[2,3-b]pyrazin-6-yl]-1-prop-2-enyl-1-sulfanylurea
SMILESC=CCN(S)C(=O)Nc1ccc2ncc(-c3ccc(OCCN4CCOCC4)cc3)nc2n1
InChIInChI=1S/C23H26N6O3S/c1-2-9-29(33)23(30)27-21-8-7-19-22(26-21)25-20(16-24-19)17-3-5-18(6-4-17)32-15-12-28-10-13-31-14-11-28/h2-8,16,33H,1,9-15H2,(H,25,26,27,30)
InChIKeyPNCMDDVRYQMZNS-UHFFFAOYSA-N
XLogP3.27
TPSA92.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-morpholin-4-ylbutyl)-3-(3-phenylpyrido[2,3-b]pyrazin-6-yl)urea
CID 58881850
1-ethyl-3-[3-[3-ethyl-4-(3-morpholin-4-ylpropoxy)phenyl]pyrido[2,3-b]pyrazin-6-yl]urea
CID 70936084
1-(2-methylprop-2-enyl)-3-(3-naphthalen-2-ylpyrido[2,3-b]pyrazin-6-yl)-1-sulfanylurea
CID 87721020
4-[2-(4-methylphenoxy)ethyl]morpholine;oxalic acid
CID 44827969
methanesulfonic acid;6-[4-(2-morpholin-4-ylethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide
CID 21110252
1,7-bis[4-(2-morpholin-4-ylethoxy)phenyl]hepta-1,6-diene-3,5-dione
CID 123906714
(E)-3-[4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoic acid
CID 18363070
4-[2-(4-buta-1,3-dien-2-ylphenoxy)ethyl]morpholine
CID 123489921
1-cyclopentyl-3-[3-(furan-3-yl)pyrido[2,3-b]pyrazin-6-yl]-1-sulfanylurea
CID 88994409
methane;4-[2-(4-methylphenoxy)ethyl]morpholine
CID 162149342
4-[2-[4-(2-chloropyrimidin-4-yl)phenoxy]ethyl]morpholine
CID 58930607
methyl (E)-3-[4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoate
CID 89092566

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(2-morpholin-4-ylethoxy)phenyl]pyrido[2,3-b]pyrazin-6-yl]-1-prop-2-enyl-1-sulfanylurea?
The IUPAC name of 3-[3-[4-(2-morpholin-4-ylethoxy)phenyl]pyrido[2,3-b]pyrazin-6-yl]-1-prop-2-enyl-1-sulfanylurea (CID 88994442) is 3-[3-[4-(2-morpholin-4-ylethoxy)phenyl]pyrido[2,3-b]pyrazin-6-yl]-1-prop-2-enyl-1-sulfanylurea.
What is the SMILES notation for 3-[3-[4-(2-morpholin-4-ylethoxy)phenyl]pyrido[2,3-b]pyrazin-6-yl]-1-prop-2-enyl-1-sulfanylurea?
The canonical SMILES for 3-[3-[4-(2-morpholin-4-ylethoxy)phenyl]pyrido[2,3-b]pyrazin-6-yl]-1-prop-2-enyl-1-sulfanylurea is C=CCN(S)C(=O)Nc1ccc2ncc(-c3ccc(OCCN4CCOCC4)cc3)nc2n1.
What is the InChIKey of 3-[3-[4-(2-morpholin-4-ylethoxy)phenyl]pyrido[2,3-b]pyrazin-6-yl]-1-prop-2-enyl-1-sulfanylurea?
The InChIKey is PNCMDDVRYQMZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O3S/c1-2-9-29(33)23(30)27-21-8-7-19-22(26-21)25-20(16-24-19)17-3-5-18(6-4-17)32-15-12-28-10-13-31-14-11-28/h2-8,16,33H,1,9-15H2,(H,25,26,27,30).
What are the key properties of 3-[3-[4-(2-morpholin-4-ylethoxy)phenyl]pyrido[2,3-b]pyrazin-6-yl]-1-prop-2-enyl-1-sulfanylurea?
3-[3-[4-(2-morpholin-4-ylethoxy)phenyl]pyrido[2,3-b]pyrazin-6-yl]-1-prop-2-enyl-1-sulfanylurea has a molecular weight of 466.57 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(2-morpholin-4-ylethoxy)phenyl]pyrido[2,3-b]pyrazin-6-yl]-1-prop-2-enyl-1-sulfanylurea is sourced from PubChem (CID 88994442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).