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

C23H20FN7O2 — CID 134531647

IUPAC1-[(3R)-3-[4-amino-3-[6-(2-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4ccccc4F)nc3)c3c(N)ncnc32)C1
InChIInChI=1S/C23H20FN7O2/c1-2-19(32)30-10-9-15(12-30)31-23-20(22(25)27-13-28-23)21(29-31)14-7-8-18(26-11-14)33-17-6-4-3-5-16(17)24/h2-8,11,13,15H,1,9-10,12H2,(H2,25,27,28)/t15-/m1/s1
InChIKeyIEAKHJBGOGGOAX-OAHLLOKOSA-N
MW445.46 g/mol
LogP3.36
Rot. Bonds5

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

1-[(3R)-3-[4-amino-3-[6-(2-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 134531647) has the molecular formula C23H20FN7O2 and a molecular weight of 445.46 g/mol. Its IUPAC name is 1-[(3R)-3-[4-amino-3-[6-(2-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[4-amino-3-[6-(2-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID134531647
Molecular FormulaC23H20FN7O2
Molecular Weight445.46 g/mol
Exact Mass445.17
IUPAC Name1-[(3R)-3-[4-amino-3-[6-(2-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4ccccc4F)nc3)c3c(N)ncnc32)C1
InChIInChI=1S/C23H20FN7O2/c1-2-19(32)30-10-9-15(12-30)31-23-20(22(25)27-13-28-23)21(29-31)14-7-8-18(26-11-14)33-17-6-4-3-5-16(17)24/h2-8,11,13,15H,1,9-10,12H2,(H2,25,27,28)/t15-/m1/s1
InChIKeyIEAKHJBGOGGOAX-OAHLLOKOSA-N
XLogP3.36
TPSA112.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.46
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[4-amino-3-[6-(2-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-[4-amino-3-[6-(2-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 134531647) is 1-[(3R)-3-[4-amino-3-[6-(2-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-[4-amino-3-[6-(2-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-[4-amino-3-[6-(2-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4ccccc4F)nc3)c3c(N)ncnc32)C1.
What is the InChIKey of 1-[(3R)-3-[4-amino-3-[6-(2-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is IEAKHJBGOGGOAX-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H20FN7O2/c1-2-19(32)30-10-9-15(12-30)31-23-20(22(25)27-13-28-23)21(29-31)14-7-8-18(26-11-14)33-17-6-4-3-5-16(17)24/h2-8,11,13,15H,1,9-10,12H2,(H2,25,27,28)/t15-/m1/s1.
What are the key properties of 1-[(3R)-3-[4-amino-3-[6-(2-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-[4-amino-3-[6-(2-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 445.46 g/mol, XLogP of 3.36, 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-(2-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 134531647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).