1-[3-[[6-[3-(2,5-difluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one

C22H19F2N5O2 — CID 118525082

IUPAC1-[3-[[6-[3-(2,5-difluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Nc2ncnc3[nH]c(C#CCOc4cc(F)ccc4F)cc23)C1
InChIInChI=1S/C22H19F2N5O2/c1-2-20(30)29-8-7-16(12-29)28-22-17-11-15(27-21(17)25-13-26-22)4-3-9-31-19-10-14(23)5-6-18(19)24/h2,5-6,10-11,13,16H,1,7-9,12H2,(H2,25,26,27,28)
InChIKeyGOHZVCHNXJABHL-UHFFFAOYSA-N
MW423.42 g/mol
LogP2.87
Rot. Bonds5

About 1-[3-[[6-[3-(2,5-difluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one

1-[3-[[6-[3-(2,5-difluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 118525082) has the molecular formula C22H19F2N5O2 and a molecular weight of 423.42 g/mol. Its IUPAC name is 1-[3-[[6-[3-(2,5-difluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[[6-[3-(2,5-difluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID118525082
Molecular FormulaC22H19F2N5O2
Molecular Weight423.42 g/mol
Exact Mass423.15
IUPAC Name1-[3-[[6-[3-(2,5-difluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Nc2ncnc3[nH]c(C#CCOc4cc(F)ccc4F)cc23)C1
InChIInChI=1S/C22H19F2N5O2/c1-2-20(30)29-8-7-16(12-29)28-22-17-11-15(27-21(17)25-13-26-22)4-3-9-31-19-10-14(23)5-6-18(19)24/h2,5-6,10-11,13,16H,1,7-9,12H2,(H2,25,26,27,28)
InChIKeyGOHZVCHNXJABHL-UHFFFAOYSA-N
XLogP2.87
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 52.87
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 1-[3-[[6-[3-(2,5-difluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[[6-[3-(2,5-difluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one (CID 118525082) is 1-[3-[[6-[3-(2,5-difluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[[6-[3-(2,5-difluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[[6-[3-(2,5-difluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Nc2ncnc3[nH]c(C#CCOc4cc(F)ccc4F)cc23)C1.
What is the InChIKey of 1-[3-[[6-[3-(2,5-difluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is GOHZVCHNXJABHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N5O2/c1-2-20(30)29-8-7-16(12-29)28-22-17-11-15(27-21(17)25-13-26-22)4-3-9-31-19-10-14(23)5-6-18(19)24/h2,5-6,10-11,13,16H,1,7-9,12H2,(H2,25,26,27,28).
What are the key properties of 1-[3-[[6-[3-(2,5-difluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
1-[3-[[6-[3-(2,5-difluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 423.42 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[6-[3-(2,5-difluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 118525082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).