N-[5-[[8-(3-fluorophenyl)imidazo[1,5-a][1,3,5]triazin-2-yl]amino]-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide

C25H24FN7O2 — CID 122475585

IUPACN-[5-[[8-(3-fluorophenyl)imidazo[1,5-a][1,3,5]triazin-2-yl]amino]-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncn3cnc(-c4cccc(F)c4)c3n2)ccc1OC1CCN(C)C1
InChIInChI=1S/C25H24FN7O2/c1-3-22(34)30-20-12-18(7-8-21(20)35-19-9-10-32(2)13-19)29-25-28-15-33-14-27-23(24(33)31-25)16-5-4-6-17(26)11-16/h3-8,11-12,14-15,19H,1,9-10,13H2,2H3,(H,29,31)(H,30,34)
InChIKeyPXJCDGHTIARGBE-UHFFFAOYSA-N
MW473.51 g/mol
LogP3.88
Rot. Bonds7

About N-[5-[[8-(3-fluorophenyl)imidazo[1,5-a][1,3,5]triazin-2-yl]amino]-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide

N-[5-[[8-(3-fluorophenyl)imidazo[1,5-a][1,3,5]triazin-2-yl]amino]-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide (PubChem CID 122475585) has the molecular formula C25H24FN7O2 and a molecular weight of 473.51 g/mol. Its IUPAC name is N-[5-[[8-(3-fluorophenyl)imidazo[1,5-a][1,3,5]triazin-2-yl]amino]-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[[8-(3-fluorophenyl)imidazo[1,5-a][1,3,5]triazin-2-yl]amino]-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide
PubChem CID122475585
Molecular FormulaC25H24FN7O2
Molecular Weight473.51 g/mol
Exact Mass473.20
IUPAC NameN-[5-[[8-(3-fluorophenyl)imidazo[1,5-a][1,3,5]triazin-2-yl]amino]-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncn3cnc(-c4cccc(F)c4)c3n2)ccc1OC1CCN(C)C1
InChIInChI=1S/C25H24FN7O2/c1-3-22(34)30-20-12-18(7-8-21(20)35-19-9-10-32(2)13-19)29-25-28-15-33-14-27-23(24(33)31-25)16-5-4-6-17(26)11-16/h3-8,11-12,14-15,19H,1,9-10,13H2,2H3,(H,29,31)(H,30,34)
InChIKeyPXJCDGHTIARGBE-UHFFFAOYSA-N
XLogP3.88
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[5-[[8-(3-fluorophenyl)imidazo[1,5-a][1,3,5]triazin-2-yl]amino]-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide 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

N-[5-[[8-(3-fluorophenyl)pyrrolo[1,2-a][1,3,5]triazin-2-yl]amino]-4-methoxy-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide
CID 122475152
N-[5-[[8-(3-chlorophenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide
CID 122475087
N-[5-[[6-(3-fluorophenyl)pyrrolo[1,2-a]pyrazin-3-yl]amino]-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide
CID 122474959
N-[5-[[3-(3-fluorophenyl)triazolo[1,5-c]pyrimidin-5-yl]amino]-4-methoxy-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide
CID 122475059
N-[5-[[3-(3-fluorophenyl)pyrazolo[1,5-c]pyrimidin-5-yl]amino]-4-methoxy-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide
CID 122474794
N-[5-[[8-(5-fluoro-3-pyridinyl)pyrido[3,2-d]pyrimidin-2-yl]amino]-2-(1-methylazetidin-3-yl)oxyphenyl]prop-2-enamide
CID 122475489
N-[5-[[8-(3-fluorophenyl)-5-oxo-6H-pyrido[4,3-d]pyrimidin-2-yl]amino]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide
CID 122474383
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-morpholin-4-ylanilino)imidazo[1,5-a][1,3,5]triazin-8-yl]phenyl]prop-2-enamide
CID 122475663
N-[2-[2-(dimethylamino)ethoxy]-5-[[3-(3-fluorophenyl)-[1,2]oxazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]prop-2-enamide
CID 122475027
N-[5-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-2-cyclopropyloxyphenyl]prop-2-enamide
CID 87055677
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-[5-[[8-(3-fluorophenyl)imidazo[1,5-a][1,3,5]triazin-2-yl]amino]-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide?
The IUPAC name of N-[5-[[8-(3-fluorophenyl)imidazo[1,5-a][1,3,5]triazin-2-yl]amino]-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide (CID 122475585) is N-[5-[[8-(3-fluorophenyl)imidazo[1,5-a][1,3,5]triazin-2-yl]amino]-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[[8-(3-fluorophenyl)imidazo[1,5-a][1,3,5]triazin-2-yl]amino]-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide?
The canonical SMILES for N-[5-[[8-(3-fluorophenyl)imidazo[1,5-a][1,3,5]triazin-2-yl]amino]-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncn3cnc(-c4cccc(F)c4)c3n2)ccc1OC1CCN(C)C1.
What is the InChIKey of N-[5-[[8-(3-fluorophenyl)imidazo[1,5-a][1,3,5]triazin-2-yl]amino]-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide?
The InChIKey is PXJCDGHTIARGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN7O2/c1-3-22(34)30-20-12-18(7-8-21(20)35-19-9-10-32(2)13-19)29-25-28-15-33-14-27-23(24(33)31-25)16-5-4-6-17(26)11-16/h3-8,11-12,14-15,19H,1,9-10,13H2,2H3,(H,29,31)(H,30,34).
What are the key properties of N-[5-[[8-(3-fluorophenyl)imidazo[1,5-a][1,3,5]triazin-2-yl]amino]-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide?
N-[5-[[8-(3-fluorophenyl)imidazo[1,5-a][1,3,5]triazin-2-yl]amino]-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide has a molecular weight of 473.51 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[8-(3-fluorophenyl)imidazo[1,5-a][1,3,5]triazin-2-yl]amino]-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide is sourced from PubChem (CID 122475585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).