1-[3-[4-amino-3-[4-(3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-fluoroprop-2-en-1-one

C26H25FN6O3 — CID 122695189

IUPAC1-[3-[4-amino-3-[4-(3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-fluoroprop-2-en-1-one
SMILESC=C(F)C(=O)N1CCCC(n2nc(-c3ccc(Oc4cccc(OC)c4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C26H25FN6O3/c1-16(27)26(34)32-12-4-5-18(14-32)33-25-22(24(28)29-15-30-25)23(31-33)17-8-10-19(11-9-17)36-21-7-3-6-20(13-21)35-2/h3,6-11,13,15,18H,1,4-5,12,14H2,2H3,(H2,28,29,30)
InChIKeyTYOSCJZYINEGIK-UHFFFAOYSA-N
MW488.52 g/mol
LogP4.52
Rot. Bonds6

About 1-[3-[4-amino-3-[4-(3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-fluoroprop-2-en-1-one

1-[3-[4-amino-3-[4-(3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-fluoroprop-2-en-1-one (PubChem CID 122695189) has the molecular formula C26H25FN6O3 and a molecular weight of 488.52 g/mol. Its IUPAC name is 1-[3-[4-amino-3-[4-(3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-fluoroprop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[4-amino-3-[4-(3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-fluoroprop-2-en-1-one
PubChem CID122695189
Molecular FormulaC26H25FN6O3
Molecular Weight488.52 g/mol
Exact Mass488.20
IUPAC Name1-[3-[4-amino-3-[4-(3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-fluoroprop-2-en-1-one
SMILESC=C(F)C(=O)N1CCCC(n2nc(-c3ccc(Oc4cccc(OC)c4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C26H25FN6O3/c1-16(27)26(34)32-12-4-5-18(14-32)33-25-22(24(28)29-15-30-25)23(31-33)17-8-10-19(11-9-17)36-21-7-3-6-20(13-21)35-2/h3,6-11,13,15,18H,1,4-5,12,14H2,2H3,(H2,28,29,30)
InChIKeyTYOSCJZYINEGIK-UHFFFAOYSA-N
XLogP4.52
TPSA108.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[3-[4-amino-3-[4-(3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-fluoroprop-2-en-1-one with MolForge

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Pci 29732
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US9108973, Ref 3
CID 89870870

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-amino-3-[4-(3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-fluoroprop-2-en-1-one?
The IUPAC name of 1-[3-[4-amino-3-[4-(3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-fluoroprop-2-en-1-one (CID 122695189) is 1-[3-[4-amino-3-[4-(3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-fluoroprop-2-en-1-one.
What is the SMILES notation for 1-[3-[4-amino-3-[4-(3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-fluoroprop-2-en-1-one?
The canonical SMILES for 1-[3-[4-amino-3-[4-(3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-fluoroprop-2-en-1-one is C=C(F)C(=O)N1CCCC(n2nc(-c3ccc(Oc4cccc(OC)c4)cc3)c3c(N)ncnc32)C1.
What is the InChIKey of 1-[3-[4-amino-3-[4-(3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-fluoroprop-2-en-1-one?
The InChIKey is TYOSCJZYINEGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O3/c1-16(27)26(34)32-12-4-5-18(14-32)33-25-22(24(28)29-15-30-25)23(31-33)17-8-10-19(11-9-17)36-21-7-3-6-20(13-21)35-2/h3,6-11,13,15,18H,1,4-5,12,14H2,2H3,(H2,28,29,30).
What are the key properties of 1-[3-[4-amino-3-[4-(3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-fluoroprop-2-en-1-one?
1-[3-[4-amino-3-[4-(3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-fluoroprop-2-en-1-one has a molecular weight of 488.52 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-amino-3-[4-(3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 122695189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).