(E)-5-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-en-2-one

C17H19F2N3O2 — CID 123343367

IUPAC(E)-5-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-en-2-one
SMILESCC(=O)C/C=C/c1c[nH]c2ncnc(OC3CCC(F)(F)CC3)c12
InChIInChI=1S/C17H19F2N3O2/c1-11(23)3-2-4-12-9-20-15-14(12)16(22-10-21-15)24-13-5-7-17(18,19)8-6-13/h2,4,9-10,13H,3,5-8H2,1H3,(H,20,21,22)/b4-2+
InChIKeyFZSODBXETBWIPX-DUXPYHPUSA-N
MW335.35 g/mol
LogP3.91
Rot. Bonds5

About (E)-5-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-en-2-one

(E)-5-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-en-2-one (PubChem CID 123343367) has the molecular formula C17H19F2N3O2 and a molecular weight of 335.35 g/mol. Its IUPAC name is (E)-5-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-en-2-one.

Molecular Properties

Compound Name(E)-5-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-en-2-one
PubChem CID123343367
Molecular FormulaC17H19F2N3O2
Molecular Weight335.35 g/mol
Exact Mass335.14
IUPAC Name(E)-5-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-en-2-one
SMILESCC(=O)C/C=C/c1c[nH]c2ncnc(OC3CCC(F)(F)CC3)c12
InChIInChI=1S/C17H19F2N3O2/c1-11(23)3-2-4-12-9-20-15-14(12)16(22-10-21-15)24-13-5-7-17(18,19)8-6-13/h2,4,9-10,13H,3,5-8H2,1H3,(H,20,21,22)/b4-2+
InChIKeyFZSODBXETBWIPX-DUXPYHPUSA-N
XLogP3.91
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (E)-5-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-en-2-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 (E)-5-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-en-2-one?
The IUPAC name of (E)-5-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-en-2-one (CID 123343367) is (E)-5-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-en-2-one.
What is the SMILES notation for (E)-5-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-en-2-one?
The canonical SMILES for (E)-5-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-en-2-one is CC(=O)C/C=C/c1c[nH]c2ncnc(OC3CCC(F)(F)CC3)c12.
What is the InChIKey of (E)-5-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-en-2-one?
The InChIKey is FZSODBXETBWIPX-DUXPYHPUSA-N. The full InChI is InChI=1S/C17H19F2N3O2/c1-11(23)3-2-4-12-9-20-15-14(12)16(22-10-21-15)24-13-5-7-17(18,19)8-6-13/h2,4,9-10,13H,3,5-8H2,1H3,(H,20,21,22)/b4-2+.
What are the key properties of (E)-5-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-en-2-one?
(E)-5-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-en-2-one has a molecular weight of 335.35 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-en-2-one is sourced from PubChem (CID 123343367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).