1-[(3R)-3-[4-amino-3-[6-(4-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

C24H22FN7O2 — CID 134531671

IUPAC1-[(3R)-3-[4-amino-3-[6-(4-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccc(F)cc4)nc3)c3c(N)ncnc32)C1
InChIInChI=1S/C24H22FN7O2/c1-2-20(33)31-11-3-4-17(13-31)32-24-21(23(26)28-14-29-24)22(30-32)15-5-10-19(27-12-15)34-18-8-6-16(25)7-9-18/h2,5-10,12,14,17H,1,3-4,11,13H2,(H2,26,28,29)/t17-/m1/s1
InChIKeyJTHOLYGYPAXIFD-QGZVFWFLSA-N
MW459.49 g/mol
LogP3.75
Rot. Bonds5

About 1-[(3R)-3-[4-amino-3-[6-(4-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[4-amino-3-[6-(4-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 134531671) has the molecular formula C24H22FN7O2 and a molecular weight of 459.49 g/mol. Its IUPAC name is 1-[(3R)-3-[4-amino-3-[6-(4-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[4-amino-3-[6-(4-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID134531671
Molecular FormulaC24H22FN7O2
Molecular Weight459.49 g/mol
Exact Mass459.18
IUPAC Name1-[(3R)-3-[4-amino-3-[6-(4-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccc(F)cc4)nc3)c3c(N)ncnc32)C1
InChIInChI=1S/C24H22FN7O2/c1-2-20(33)31-11-3-4-17(13-31)32-24-21(23(26)28-14-29-24)22(30-32)15-5-10-19(27-12-15)34-18-8-6-16(25)7-9-18/h2,5-10,12,14,17H,1,3-4,11,13H2,(H2,26,28,29)/t17-/m1/s1
InChIKeyJTHOLYGYPAXIFD-QGZVFWFLSA-N
XLogP3.75
TPSA112.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[4-amino-3-[6-(4-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-[4-amino-3-[6-(4-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 134531671) is 1-[(3R)-3-[4-amino-3-[6-(4-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-[4-amino-3-[6-(4-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-[4-amino-3-[6-(4-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccc(F)cc4)nc3)c3c(N)ncnc32)C1.
What is the InChIKey of 1-[(3R)-3-[4-amino-3-[6-(4-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is JTHOLYGYPAXIFD-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H22FN7O2/c1-2-20(33)31-11-3-4-17(13-31)32-24-21(23(26)28-14-29-24)22(30-32)15-5-10-19(27-12-15)34-18-8-6-16(25)7-9-18/h2,5-10,12,14,17H,1,3-4,11,13H2,(H2,26,28,29)/t17-/m1/s1.
What are the key properties of 1-[(3R)-3-[4-amino-3-[6-(4-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-[4-amino-3-[6-(4-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 459.49 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[4-amino-3-[6-(4-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 134531671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).