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

C19H19FN6O — CID 71621675

IUPAC1-[(3R)-3-[4-amino-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(F)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C19H19FN6O/c1-2-15(27)25-9-3-4-14(10-25)26-19-16(18(21)22-11-23-19)17(24-26)12-5-7-13(20)8-6-12/h2,5-8,11,14H,1,3-4,9-10H2,(H2,21,22,23)/t14-/m1/s1
InChIKeyYAIAASVNLOEORF-CQSZACIVSA-N
MW366.40 g/mol
LogP2.56
Rot. Bonds3

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

1-[(3R)-3-[4-amino-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 71621675) has the molecular formula C19H19FN6O and a molecular weight of 366.40 g/mol. Its IUPAC name is 1-[(3R)-3-[4-amino-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[4-amino-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID71621675
Molecular FormulaC19H19FN6O
Molecular Weight366.40 g/mol
Exact Mass366.16
IUPAC Name1-[(3R)-3-[4-amino-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(F)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C19H19FN6O/c1-2-15(27)25-9-3-4-14(10-25)26-19-16(18(21)22-11-23-19)17(24-26)12-5-7-13(20)8-6-12/h2,5-8,11,14H,1,3-4,9-10H2,(H2,21,22,23)/t14-/m1/s1
InChIKeyYAIAASVNLOEORF-CQSZACIVSA-N
XLogP2.56
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-fluorophenyl)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-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 71621675) is 1-[(3R)-3-[4-amino-3-(4-fluorophenyl)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-(4-fluorophenyl)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-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(F)cc3)c3c(N)ncnc32)C1.
What is the InChIKey of 1-[(3R)-3-[4-amino-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is YAIAASVNLOEORF-CQSZACIVSA-N. The full InChI is InChI=1S/C19H19FN6O/c1-2-15(27)25-9-3-4-14(10-25)26-19-16(18(21)22-11-23-19)17(24-26)12-5-7-13(20)8-6-12/h2,5-8,11,14H,1,3-4,9-10H2,(H2,21,22,23)/t14-/m1/s1.
What are the key properties of 1-[(3R)-3-[4-amino-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-[4-amino-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 366.40 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[4-amino-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 71621675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).