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

C25H24F2N8O — CID 122475265

IUPACN-[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
SMILESC=CC(=O)Nc1cccc(-c2ncc3cnc(Nc4ccc(N5CCN(C)CC5)c(F)c4F)nn23)c1
InChIInChI=1S/C25H24F2N8O/c1-3-21(36)30-17-6-4-5-16(13-17)24-28-14-18-15-29-25(32-35(18)24)31-19-7-8-20(23(27)22(19)26)34-11-9-33(2)10-12-34/h3-8,13-15H,1,9-12H2,2H3,(H,30,36)(H,31,32)
InChIKeyUKZDWLGBFWNXHT-UHFFFAOYSA-N
MW490.52 g/mol
LogP3.69
Rot. Bonds6

About 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

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 (PubChem CID 122475265) has the molecular formula C25H24F2N8O and a molecular weight of 490.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID122475265
Molecular FormulaC25H24F2N8O
Molecular Weight490.52 g/mol
Exact Mass490.20
IUPAC NameN-[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
SMILESC=CC(=O)Nc1cccc(-c2ncc3cnc(Nc4ccc(N5CCN(C)CC5)c(F)c4F)nn23)c1
InChIInChI=1S/C25H24F2N8O/c1-3-21(36)30-17-6-4-5-16(13-17)24-28-14-18-15-29-25(32-35(18)24)31-19-7-8-20(23(27)22(19)26)34-11-9-33(2)10-12-34/h3-8,13-15H,1,9-12H2,2H3,(H,30,36)(H,31,32)
InChIKeyUKZDWLGBFWNXHT-UHFFFAOYSA-N
XLogP3.69
TPSA90.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.52
LogP ≤ 53.69
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-[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]-7-(hydroxymethyl)-5-oxopyrimido[4,5-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 122475783
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-[6-(2,3-difluoro-4-morpholin-4-ylanilino)-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]phenyl]prop-2-enamide
CID 122475611
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-[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-[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-[3-(2,3-difluoro-4-morpholin-4-ylanilino)pyrrolo[1,2-a]pyrazin-6-yl]phenyl]prop-2-enamide
CID 122475643
N-[3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]-5-fluorophenyl]prop-2-enamide
CID 122475352
N-[3-[2-[2,3-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-7-methyl-5-oxopyrimido[4,5-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 122474884
N-[3-[2-[2,3-difluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]purin-9-yl]phenyl]prop-2-enamide
CID 122475208
N-[3-[5-(2,3-difluoro-4-morpholin-4-ylanilino)pyrazolo[1,5-c]pyrimidin-3-yl]phenyl]prop-2-enamide
CID 122475429

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)Nc1cccc(-c2ncc3cnc(Nc4ccc(N5CCN(C)CC5)c(F)c4F)nn23)c1.
What is the InChIKey of 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?
The InChIKey is UKZDWLGBFWNXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N8O/c1-3-21(36)30-17-6-4-5-16(13-17)24-28-14-18-15-29-25(32-35(18)24)31-19-7-8-20(23(27)22(19)26)34-11-9-33(2)10-12-34/h3-8,13-15H,1,9-12H2,2H3,(H,30,36)(H,31,32).
What are the key properties of 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?
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 has a molecular weight of 490.52 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122475265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).