N-[4-[[6-(4-fluoroanilino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]but-2-enamide

C22H19FN6O — CID 162774428

IUPACN-[4-[[6-(4-fluoroanilino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]but-2-enamide
SMILESCC=CC(=O)Nc1ccc(Cn2ncc3cnc(Nc4ccc(F)cc4)nc32)cc1
InChIInChI=1S/C22H19FN6O/c1-2-3-20(30)26-18-8-4-15(5-9-18)14-29-21-16(13-25-29)12-24-22(28-21)27-19-10-6-17(23)7-11-19/h2-13H,14H2,1H3,(H,26,30)(H,24,27,28)
InChIKeyUFYWHLMLYAFVAN-UHFFFAOYSA-N
MW402.43 g/mol
LogP4.27
Rot. Bonds6

About N-[4-[[6-(4-fluoroanilino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]but-2-enamide

N-[4-[[6-(4-fluoroanilino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]but-2-enamide (PubChem CID 162774428) has the molecular formula C22H19FN6O and a molecular weight of 402.43 g/mol. Its IUPAC name is N-[4-[[6-(4-fluoroanilino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]but-2-enamide.

Molecular Properties

Compound NameN-[4-[[6-(4-fluoroanilino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]but-2-enamide
PubChem CID162774428
Molecular FormulaC22H19FN6O
Molecular Weight402.43 g/mol
Exact Mass402.16
IUPAC NameN-[4-[[6-(4-fluoroanilino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]but-2-enamide
SMILESCC=CC(=O)Nc1ccc(Cn2ncc3cnc(Nc4ccc(F)cc4)nc32)cc1
InChIInChI=1S/C22H19FN6O/c1-2-3-20(30)26-18-8-4-15(5-9-18)14-29-21-16(13-25-29)12-24-22(28-21)27-19-10-6-17(23)7-11-19/h2-13H,14H2,1H3,(H,26,30)(H,24,27,28)
InChIKeyUFYWHLMLYAFVAN-UHFFFAOYSA-N
XLogP4.27
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 54.27
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-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-yl]prop-2-enamide
CID 169173098
N-[4-[[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylsulfonylmethanesulfonamide
CID 59419390
1-[(4-methoxyphenyl)methyl]-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 67003357
3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-(indazol-1-ylmethyl)phenyl]prop-2-enamide
CID 69208874
N-[3-[[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide
CID 146478990
N-[3-[[6-[(2-methyl-2H-pyrrol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide
CID 130313805
4-[[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazole-1-carboxamide
CID 52913284
1-[(3-bromo-5-fluorophenyl)methyl]-N-(1-ethylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 173472529
8-ethyl-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-one
CID 5330206
2-[4-[[1-[(3-fluoro-5-piperazin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol
CID 56932824
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 1-benzylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 31198222
N-[3-[[2-[4-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-difluoromethyl]phenyl]but-2-enamide
CID 123524262

Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-(4-fluoroanilino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]but-2-enamide?
The IUPAC name of N-[4-[[6-(4-fluoroanilino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]but-2-enamide (CID 162774428) is N-[4-[[6-(4-fluoroanilino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]but-2-enamide.
What is the SMILES notation for N-[4-[[6-(4-fluoroanilino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]but-2-enamide?
The canonical SMILES for N-[4-[[6-(4-fluoroanilino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]but-2-enamide is CC=CC(=O)Nc1ccc(Cn2ncc3cnc(Nc4ccc(F)cc4)nc32)cc1.
What is the InChIKey of N-[4-[[6-(4-fluoroanilino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]but-2-enamide?
The InChIKey is UFYWHLMLYAFVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN6O/c1-2-3-20(30)26-18-8-4-15(5-9-18)14-29-21-16(13-25-29)12-24-22(28-21)27-19-10-6-17(23)7-11-19/h2-13H,14H2,1H3,(H,26,30)(H,24,27,28).
What are the key properties of N-[4-[[6-(4-fluoroanilino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]but-2-enamide?
N-[4-[[6-(4-fluoroanilino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]but-2-enamide has a molecular weight of 402.43 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6-(4-fluoroanilino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]but-2-enamide is sourced from PubChem (CID 162774428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).