6-[3-(2,3-difluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-pyrrolidin-1-ylprop-2-en-1-one

C22H21F2N5O2 — CID 144964254

IUPAC6-[3-(2,3-difluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-pyrrolidin-1-ylprop-2-en-1-one
SMILESC=CC(=O)N1CCCC1.Nc1ncnc2[nH]c(C#CCOc3cccc(F)c3F)cc12
InChIInChI=1S/C15H10F2N4O.C7H11NO/c16-11-4-1-5-12(13(11)17)22-6-2-3-9-7-10-14(18)19-8-20-15(10)21-9;1-2-7(9)8-5-3-4-6-8/h1,4-5,7-8H,6H2,(H3,18,19,20,21);2H,1,3-6H2
InChIKeyOWJXUQOIOOWVDE-UHFFFAOYSA-N
MW425.44 g/mol
LogP3.04
Rot. Bonds3

About 6-[3-(2,3-difluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-pyrrolidin-1-ylprop-2-en-1-one

6-[3-(2,3-difluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-pyrrolidin-1-ylprop-2-en-1-one (PubChem CID 144964254) has the molecular formula C22H21F2N5O2 and a molecular weight of 425.44 g/mol. Its IUPAC name is 6-[3-(2,3-difluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-pyrrolidin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name6-[3-(2,3-difluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-pyrrolidin-1-ylprop-2-en-1-one
PubChem CID144964254
Molecular FormulaC22H21F2N5O2
Molecular Weight425.44 g/mol
Exact Mass425.17
IUPAC Name6-[3-(2,3-difluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-pyrrolidin-1-ylprop-2-en-1-one
SMILESC=CC(=O)N1CCCC1.Nc1ncnc2[nH]c(C#CCOc3cccc(F)c3F)cc12
InChIInChI=1S/C15H10F2N4O.C7H11NO/c16-11-4-1-5-12(13(11)17)22-6-2-3-9-7-10-14(18)19-8-20-15(10)21-9;1-2-7(9)8-5-3-4-6-8/h1,4-5,7-8H,6H2,(H3,18,19,20,21);2H,1,3-6H2
InChIKeyOWJXUQOIOOWVDE-UHFFFAOYSA-N
XLogP3.04
TPSA97.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 53.04
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'}

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(2,3-difluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-pyrrolidin-1-ylprop-2-en-1-one?
The IUPAC name of 6-[3-(2,3-difluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-pyrrolidin-1-ylprop-2-en-1-one (CID 144964254) is 6-[3-(2,3-difluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-pyrrolidin-1-ylprop-2-en-1-one.
What is the SMILES notation for 6-[3-(2,3-difluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-pyrrolidin-1-ylprop-2-en-1-one?
The canonical SMILES for 6-[3-(2,3-difluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-pyrrolidin-1-ylprop-2-en-1-one is C=CC(=O)N1CCCC1.Nc1ncnc2[nH]c(C#CCOc3cccc(F)c3F)cc12.
What is the InChIKey of 6-[3-(2,3-difluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-pyrrolidin-1-ylprop-2-en-1-one?
The InChIKey is OWJXUQOIOOWVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F2N4O.C7H11NO/c16-11-4-1-5-12(13(11)17)22-6-2-3-9-7-10-14(18)19-8-20-15(10)21-9;1-2-7(9)8-5-3-4-6-8/h1,4-5,7-8H,6H2,(H3,18,19,20,21);2H,1,3-6H2.
What are the key properties of 6-[3-(2,3-difluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-pyrrolidin-1-ylprop-2-en-1-one?
6-[3-(2,3-difluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-pyrrolidin-1-ylprop-2-en-1-one has a molecular weight of 425.44 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2,3-difluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-pyrrolidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 144964254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).