N-[5-[[6-(3-fluorophenyl)pyrrolo[1,2-a]pyrazin-3-yl]amino]-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide

C27H26FN5O2 — CID 122474959

IUPACN-[5-[[6-(3-fluorophenyl)pyrrolo[1,2-a]pyrazin-3-yl]amino]-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2cn3c(-c4cccc(F)c4)ccc3cn2)ccc1OC1CCN(C)C1
InChIInChI=1S/C27H26FN5O2/c1-3-27(34)31-23-14-20(7-10-25(23)35-22-11-12-32(2)16-22)30-26-17-33-21(15-29-26)8-9-24(33)18-5-4-6-19(28)13-18/h3-10,13-15,17,22,30H,1,11-12,16H2,2H3,(H,31,34)
InChIKeyOEQMJUGWIJYTHI-UHFFFAOYSA-N
MW471.54 g/mol
LogP5.09
Rot. Bonds7

About N-[5-[[6-(3-fluorophenyl)pyrrolo[1,2-a]pyrazin-3-yl]amino]-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide

N-[5-[[6-(3-fluorophenyl)pyrrolo[1,2-a]pyrazin-3-yl]amino]-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide (PubChem CID 122474959) has the molecular formula C27H26FN5O2 and a molecular weight of 471.54 g/mol. Its IUPAC name is N-[5-[[6-(3-fluorophenyl)pyrrolo[1,2-a]pyrazin-3-yl]amino]-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[[6-(3-fluorophenyl)pyrrolo[1,2-a]pyrazin-3-yl]amino]-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide
PubChem CID122474959
Molecular FormulaC27H26FN5O2
Molecular Weight471.54 g/mol
Exact Mass471.21
IUPAC NameN-[5-[[6-(3-fluorophenyl)pyrrolo[1,2-a]pyrazin-3-yl]amino]-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2cn3c(-c4cccc(F)c4)ccc3cn2)ccc1OC1CCN(C)C1
InChIInChI=1S/C27H26FN5O2/c1-3-27(34)31-23-14-20(7-10-25(23)35-22-11-12-32(2)16-22)30-26-17-33-21(15-29-26)8-9-24(33)18-5-4-6-19(28)13-18/h3-10,13-15,17,22,30H,1,11-12,16H2,2H3,(H,31,34)
InChIKeyOEQMJUGWIJYTHI-UHFFFAOYSA-N
XLogP5.09
TPSA70.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.54
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
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
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-(3-chlorophenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide
CID 122475087
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-[[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-[3-[3-(2,3-difluoro-4-morpholin-4-ylanilino)pyrrolo[1,2-a]pyrazin-6-yl]phenyl]prop-2-enamide
CID 122475643
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-amino-4-methoxy-2-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]prop-2-enamide
CID 145022818
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-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 122474773
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[7-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 122474787

Frequently Asked Questions

What is the IUPAC name of N-[5-[[6-(3-fluorophenyl)pyrrolo[1,2-a]pyrazin-3-yl]amino]-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide?
The IUPAC name of N-[5-[[6-(3-fluorophenyl)pyrrolo[1,2-a]pyrazin-3-yl]amino]-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide (CID 122474959) is N-[5-[[6-(3-fluorophenyl)pyrrolo[1,2-a]pyrazin-3-yl]amino]-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[[6-(3-fluorophenyl)pyrrolo[1,2-a]pyrazin-3-yl]amino]-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide?
The canonical SMILES for N-[5-[[6-(3-fluorophenyl)pyrrolo[1,2-a]pyrazin-3-yl]amino]-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cn3c(-c4cccc(F)c4)ccc3cn2)ccc1OC1CCN(C)C1.
What is the InChIKey of N-[5-[[6-(3-fluorophenyl)pyrrolo[1,2-a]pyrazin-3-yl]amino]-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide?
The InChIKey is OEQMJUGWIJYTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O2/c1-3-27(34)31-23-14-20(7-10-25(23)35-22-11-12-32(2)16-22)30-26-17-33-21(15-29-26)8-9-24(33)18-5-4-6-19(28)13-18/h3-10,13-15,17,22,30H,1,11-12,16H2,2H3,(H,31,34).
What are the key properties of N-[5-[[6-(3-fluorophenyl)pyrrolo[1,2-a]pyrazin-3-yl]amino]-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide?
N-[5-[[6-(3-fluorophenyl)pyrrolo[1,2-a]pyrazin-3-yl]amino]-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide has a molecular weight of 471.54 g/mol, XLogP of 5.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[6-(3-fluorophenyl)pyrrolo[1,2-a]pyrazin-3-yl]amino]-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide is sourced from PubChem (CID 122474959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).