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

C24H21F2N7O2 — CID 122475611

IUPACN-[3-[6-(2,3-difluoro-4-morpholin-4-ylanilino)-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2nnc3cnc(Nc4ccc(N5CCOCC5)c(F)c4F)cn23)c1
InChIInChI=1S/C24H21F2N7O2/c1-2-21(34)28-16-5-3-4-15(12-16)24-31-30-20-13-27-19(14-33(20)24)29-17-6-7-18(23(26)22(17)25)32-8-10-35-11-9-32/h2-7,12-14,29H,1,8-11H2,(H,28,34)
InChIKeyCTMNWDRRQLZHHX-UHFFFAOYSA-N
MW477.48 g/mol
LogP3.77
Rot. Bonds6

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

N-[3-[6-(2,3-difluoro-4-morpholin-4-ylanilino)-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]phenyl]prop-2-enamide (PubChem CID 122475611) has the molecular formula C24H21F2N7O2 and a molecular weight of 477.48 g/mol. Its IUPAC name is N-[3-[6-(2,3-difluoro-4-morpholin-4-ylanilino)-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[6-(2,3-difluoro-4-morpholin-4-ylanilino)-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]phenyl]prop-2-enamide
PubChem CID122475611
Molecular FormulaC24H21F2N7O2
Molecular Weight477.48 g/mol
Exact Mass477.17
IUPAC NameN-[3-[6-(2,3-difluoro-4-morpholin-4-ylanilino)-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2nnc3cnc(Nc4ccc(N5CCOCC5)c(F)c4F)cn23)c1
InChIInChI=1S/C24H21F2N7O2/c1-2-21(34)28-16-5-3-4-15(12-16)24-31-30-20-13-27-19(14-33(20)24)29-17-6-7-18(23(26)22(17)25)32-8-10-35-11-9-32/h2-7,12-14,29H,1,8-11H2,(H,28,34)
InChIKeyCTMNWDRRQLZHHX-UHFFFAOYSA-N
XLogP3.77
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.48
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[3-(2,3-difluoro-4-morpholin-4-ylanilino)pyrrolo[1,2-a]pyrazin-6-yl]phenyl]prop-2-enamide
CID 122475643
N-[3-[5-(2,3-difluoro-4-morpholin-4-ylanilino)pyrazolo[1,5-c]pyrimidin-3-yl]phenyl]prop-2-enamide
CID 122475429
N-[3-[2-(2,3-difluoro-4-morpholin-4-ylanilino)imidazo[1,5-a][1,3,5]triazin-8-yl]phenyl]prop-2-enamide
CID 122475663
N-[3-[2-(2,3-difluoro-4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]prop-2-enamide
CID 122475833
N-[3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]imidazo[5,1-f][1,2,4]triazin-7-yl]phenyl]prop-2-enamide
CID 122475265
N-[3-[7-fluoro-2-(2-morpholin-4-ylanilino)quinazolin-8-yl]phenyl]prop-2-enamide
CID 175010983
N-[3-[5-[2,3-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]prop-2-enamide
CID 122616635
N-[3-[5-[2,3-difluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]triazolo[1,5-c]pyrimidin-3-yl]phenyl]prop-2-enamide
CID 122475201
N-[3-[2-[2,3-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-6-oxo-5H-pyrido[3,2-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 122475571
N-[3-[5-anilino-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361754
N-[3-[2-[2,3-difluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]imidazo[1,5-a][1,3,5]triazin-8-yl]phenyl]prop-2-enamide
CID 122616637
N-[5-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]amino]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide
CID 122474716

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-(2,3-difluoro-4-morpholin-4-ylanilino)-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[6-(2,3-difluoro-4-morpholin-4-ylanilino)-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]phenyl]prop-2-enamide (CID 122475611) is N-[3-[6-(2,3-difluoro-4-morpholin-4-ylanilino)-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[6-(2,3-difluoro-4-morpholin-4-ylanilino)-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[6-(2,3-difluoro-4-morpholin-4-ylanilino)-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2nnc3cnc(Nc4ccc(N5CCOCC5)c(F)c4F)cn23)c1.
What is the InChIKey of N-[3-[6-(2,3-difluoro-4-morpholin-4-ylanilino)-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]phenyl]prop-2-enamide?
The InChIKey is CTMNWDRRQLZHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N7O2/c1-2-21(34)28-16-5-3-4-15(12-16)24-31-30-20-13-27-19(14-33(20)24)29-17-6-7-18(23(26)22(17)25)32-8-10-35-11-9-32/h2-7,12-14,29H,1,8-11H2,(H,28,34).
What are the key properties of N-[3-[6-(2,3-difluoro-4-morpholin-4-ylanilino)-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]phenyl]prop-2-enamide?
N-[3-[6-(2,3-difluoro-4-morpholin-4-ylanilino)-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]phenyl]prop-2-enamide has a molecular weight of 477.48 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-(2,3-difluoro-4-morpholin-4-ylanilino)-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 122475611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).