1-[3-[6-(3-fluoro-4-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one

C25H23FN6O2 — CID 146915508

IUPAC1-[3-[6-(3-fluoro-4-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1cccc(-c2nc(Nc3ccc(N4CCOCC4)c(F)c3)nc3[nH]ncc23)c1
InChIInChI=1S/C25H23FN6O2/c1-2-19(33)13-16-4-3-5-17(12-16)23-20-15-27-31-24(20)30-25(29-23)28-18-6-7-22(21(26)14-18)32-8-10-34-11-9-32/h2-7,12,14-15H,1,8-11,13H2,(H2,27,28,29,30,31)
InChIKeyACDONPGURDFNTB-UHFFFAOYSA-N
MW458.50 g/mol
LogP4.04
Rot. Bonds7

About 1-[3-[6-(3-fluoro-4-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one

1-[3-[6-(3-fluoro-4-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one (PubChem CID 146915508) has the molecular formula C25H23FN6O2 and a molecular weight of 458.50 g/mol. Its IUPAC name is 1-[3-[6-(3-fluoro-4-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one.

Molecular Properties

Compound Name1-[3-[6-(3-fluoro-4-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one
PubChem CID146915508
Molecular FormulaC25H23FN6O2
Molecular Weight458.50 g/mol
Exact Mass458.19
IUPAC Name1-[3-[6-(3-fluoro-4-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1cccc(-c2nc(Nc3ccc(N4CCOCC4)c(F)c3)nc3[nH]ncc23)c1
InChIInChI=1S/C25H23FN6O2/c1-2-19(33)13-16-4-3-5-17(12-16)23-20-15-27-31-24(20)30-25(29-23)28-18-6-7-22(21(26)14-18)32-8-10-34-11-9-32/h2-7,12,14-15H,1,8-11,13H2,(H2,27,28,29,30,31)
InChIKeyACDONPGURDFNTB-UHFFFAOYSA-N
XLogP4.04
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(3-(2-morpholinopyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 24768568
1-[3-[5-(4-Morpholin-4-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]ethanone
CID 24994202
N-(3-(3-(5-morpholinopent-1-ynyl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 46879877
N-(3-(3-(2-morpholinopyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 46880141
N-(3-(2-(2-(2-morpholinoethylamino)pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 46883717
N-(3-(2-(2-(3-morpholinopropylamino)pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 46883718
3-[[4-(1H-indazol-4-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzamide
CID 60161905
N-[4-methyl-3-(1-methyl-4-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 90456270
N-[6-methyl-5-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)pyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 90456664
3-(difluoromethyl)-N-[6-methyl-5-(7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)pyridin-3-yl]benzamide
CID 90463206
US10245267, Example 880
CID 90463501
N-[6-methyl-5-(7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)pyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 117609884

Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-(3-fluoro-4-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one?
The IUPAC name of 1-[3-[6-(3-fluoro-4-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one (CID 146915508) is 1-[3-[6-(3-fluoro-4-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one.
What is the SMILES notation for 1-[3-[6-(3-fluoro-4-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one?
The canonical SMILES for 1-[3-[6-(3-fluoro-4-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one is C=CC(=O)Cc1cccc(-c2nc(Nc3ccc(N4CCOCC4)c(F)c3)nc3[nH]ncc23)c1.
What is the InChIKey of 1-[3-[6-(3-fluoro-4-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one?
The InChIKey is ACDONPGURDFNTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O2/c1-2-19(33)13-16-4-3-5-17(12-16)23-20-15-27-31-24(20)30-25(29-23)28-18-6-7-22(21(26)14-18)32-8-10-34-11-9-32/h2-7,12,14-15H,1,8-11,13H2,(H2,27,28,29,30,31).
What are the key properties of 1-[3-[6-(3-fluoro-4-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one?
1-[3-[6-(3-fluoro-4-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one has a molecular weight of 458.50 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6-(3-fluoro-4-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one is sourced from PubChem (CID 146915508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).