N-[[3-[8-(4-morpholin-4-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]phenyl]methyl]prop-2-enamide

C25H25N7O2 — CID 118467002

IUPACN-[[3-[8-(4-morpholin-4-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1cccc(-c2cn3ncnc3c(Nc3ccc(N4CCOCC4)cc3)n2)c1
InChIInChI=1S/C25H25N7O2/c1-2-23(33)26-15-18-4-3-5-19(14-18)22-16-32-25(27-17-28-32)24(30-22)29-20-6-8-21(9-7-20)31-10-12-34-13-11-31/h2-9,14,16-17H,1,10-13,15H2,(H,26,33)(H,29,30)
InChIKeyFMCRCOOOGLNPMU-UHFFFAOYSA-N
MW455.52 g/mol
LogP3.17
Rot. Bonds7

About N-[[3-[8-(4-morpholin-4-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]phenyl]methyl]prop-2-enamide

N-[[3-[8-(4-morpholin-4-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]phenyl]methyl]prop-2-enamide (PubChem CID 118467002) has the molecular formula C25H25N7O2 and a molecular weight of 455.52 g/mol. Its IUPAC name is N-[[3-[8-(4-morpholin-4-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[3-[8-(4-morpholin-4-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]phenyl]methyl]prop-2-enamide
PubChem CID118467002
Molecular FormulaC25H25N7O2
Molecular Weight455.52 g/mol
Exact Mass455.21
IUPAC NameN-[[3-[8-(4-morpholin-4-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1cccc(-c2cn3ncnc3c(Nc3ccc(N4CCOCC4)cc3)n2)c1
InChIInChI=1S/C25H25N7O2/c1-2-23(33)26-15-18-4-3-5-19(14-18)22-16-32-25(27-17-28-32)24(30-22)29-20-6-8-21(9-7-20)31-10-12-34-13-11-31/h2-9,14,16-17H,1,10-13,15H2,(H,26,33)(H,29,30)
InChIKeyFMCRCOOOGLNPMU-UHFFFAOYSA-N
XLogP3.17
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-[3-(methylsulfonylmethyl)phenyl]-N-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-8-amine
CID 152942999
N-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 162658060
N-[3-[2-(4-morpholin-4-ylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]phenyl]prop-2-enamide
CID 122616667
6-(3-hydrazinylphenyl)-N-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-8-amine
CID 144744402
6-(5-ethyl-3-pyridinyl)-N-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-8-amine
CID 147813694
1-[3-[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 147633581
4-tert-butyl-N-[3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide
CID 11541211
N-[3-[[5-methylsulfanyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 73438269
iodo(propan-2-yloxy)phosphane;1-[3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]phenyl]propan-1-one
CID 142373478
N-(4-morpholin-4-ylphenyl)-4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-2-amine
CID 11553394
6-(1H-indazol-6-yl)-N-[4-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-amine
CID 168821287
(3S)-3-hydroxy-3-methyl-6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-1H-inden-2-one
CID 158668845

Frequently Asked Questions

What is the IUPAC name of N-[[3-[8-(4-morpholin-4-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]phenyl]methyl]prop-2-enamide?
The IUPAC name of N-[[3-[8-(4-morpholin-4-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]phenyl]methyl]prop-2-enamide (CID 118467002) is N-[[3-[8-(4-morpholin-4-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]phenyl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[3-[8-(4-morpholin-4-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]phenyl]methyl]prop-2-enamide?
The canonical SMILES for N-[[3-[8-(4-morpholin-4-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]phenyl]methyl]prop-2-enamide is C=CC(=O)NCc1cccc(-c2cn3ncnc3c(Nc3ccc(N4CCOCC4)cc3)n2)c1.
What is the InChIKey of N-[[3-[8-(4-morpholin-4-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]phenyl]methyl]prop-2-enamide?
The InChIKey is FMCRCOOOGLNPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O2/c1-2-23(33)26-15-18-4-3-5-19(14-18)22-16-32-25(27-17-28-32)24(30-22)29-20-6-8-21(9-7-20)31-10-12-34-13-11-31/h2-9,14,16-17H,1,10-13,15H2,(H,26,33)(H,29,30).
What are the key properties of N-[[3-[8-(4-morpholin-4-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]phenyl]methyl]prop-2-enamide?
N-[[3-[8-(4-morpholin-4-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]phenyl]methyl]prop-2-enamide has a molecular weight of 455.52 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[8-(4-morpholin-4-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 118467002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).