1-[3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-yn-1-one

C23H20FN5O2 — CID 118525080

IUPAC1-[3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CCC(Nc2ncnc3[nH]c(C#CCOc4ccccc4F)cc23)C1
InChIInChI=1S/C23H20FN5O2/c1-2-6-21(30)29-11-10-17(14-29)28-23-18-13-16(27-22(18)25-15-26-23)7-5-12-31-20-9-4-3-8-19(20)24/h3-4,8-9,13,15,17H,10-12,14H2,1H3,(H2,25,26,27,28)
InChIKeyJKLZKJMRJCUNOW-UHFFFAOYSA-N
MW417.44 g/mol
LogP2.56
Rot. Bonds4

About 1-[3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-yn-1-one

1-[3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-yn-1-one (PubChem CID 118525080) has the molecular formula C23H20FN5O2 and a molecular weight of 417.44 g/mol. Its IUPAC name is 1-[3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-yn-1-one.

Molecular Properties

Compound Name1-[3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-yn-1-one
PubChem CID118525080
Molecular FormulaC23H20FN5O2
Molecular Weight417.44 g/mol
Exact Mass417.16
IUPAC Name1-[3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CCC(Nc2ncnc3[nH]c(C#CCOc4ccccc4F)cc23)C1
InChIInChI=1S/C23H20FN5O2/c1-2-6-21(30)29-11-10-17(14-29)28-23-18-13-16(27-22(18)25-15-26-23)7-5-12-31-20-9-4-3-8-19(20)24/h3-4,8-9,13,15,17H,10-12,14H2,1H3,(H2,25,26,27,28)
InChIKeyJKLZKJMRJCUNOW-UHFFFAOYSA-N
XLogP2.56
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-yn-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-yn-1-one?
The IUPAC name of 1-[3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-yn-1-one (CID 118525080) is 1-[3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-yn-1-one.
What is the SMILES notation for 1-[3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-yn-1-one?
The canonical SMILES for 1-[3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-yn-1-one is CC#CC(=O)N1CCC(Nc2ncnc3[nH]c(C#CCOc4ccccc4F)cc23)C1.
What is the InChIKey of 1-[3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-yn-1-one?
The InChIKey is JKLZKJMRJCUNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O2/c1-2-6-21(30)29-11-10-17(14-29)28-23-18-13-16(27-22(18)25-15-26-23)7-5-12-31-20-9-4-3-8-19(20)24/h3-4,8-9,13,15,17H,10-12,14H2,1H3,(H2,25,26,27,28).
What are the key properties of 1-[3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-yn-1-one?
1-[3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-yn-1-one has a molecular weight of 417.44 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-yn-1-one is sourced from PubChem (CID 118525080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).