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

C23H22FN5O2 — CID 118525074

IUPAC(E)-1-[(3R)-3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one
SMILESC/C=C/C(=O)N1CC[C@@H](Nc2ncnc3[nH]c(C#CCOc4ccccc4F)cc23)C1
InChIInChI=1S/C23H22FN5O2/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/h2-4,6,8-9,13,15,17H,10-12,14H2,1H3,(H2,25,26,27,28)/b6-2+/t17-/m1/s1
InChIKeyKYLIMDJJQHVGGG-DCVFFXCOSA-N
MW419.46 g/mol
LogP3.12
Rot. Bonds5

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

(E)-1-[(3R)-3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one (PubChem CID 118525074) has the molecular formula C23H22FN5O2 and a molecular weight of 419.46 g/mol. Its IUPAC name is (E)-1-[(3R)-3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(3R)-3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one
PubChem CID118525074
Molecular FormulaC23H22FN5O2
Molecular Weight419.46 g/mol
Exact Mass419.18
IUPAC Name(E)-1-[(3R)-3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one
SMILESC/C=C/C(=O)N1CC[C@@H](Nc2ncnc3[nH]c(C#CCOc4ccccc4F)cc23)C1
InChIInChI=1S/C23H22FN5O2/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/h2-4,6,8-9,13,15,17H,10-12,14H2,1H3,(H2,25,26,27,28)/b6-2+/t17-/m1/s1
InChIKeyKYLIMDJJQHVGGG-DCVFFXCOSA-N
XLogP3.12
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3R)-3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one?
The IUPAC name of (E)-1-[(3R)-3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one (CID 118525074) is (E)-1-[(3R)-3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one.
What is the SMILES notation for (E)-1-[(3R)-3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-1-[(3R)-3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one is C/C=C/C(=O)N1CC[C@@H](Nc2ncnc3[nH]c(C#CCOc4ccccc4F)cc23)C1.
What is the InChIKey of (E)-1-[(3R)-3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one?
The InChIKey is KYLIMDJJQHVGGG-DCVFFXCOSA-N. The full InChI is InChI=1S/C23H22FN5O2/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/h2-4,6,8-9,13,15,17H,10-12,14H2,1H3,(H2,25,26,27,28)/b6-2+/t17-/m1/s1.
What are the key properties of (E)-1-[(3R)-3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one?
(E)-1-[(3R)-3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one has a molecular weight of 419.46 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3R)-3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 118525074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).