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

C16H17F2N3O2 — CID 90027763

IUPAC(E)-4-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-3-en-2-one
SMILESCC(=O)/C=C/c1c[nH]c2ncnc(OC3CCC(F)(F)CC3)c12
InChIInChI=1S/C16H17F2N3O2/c1-10(22)2-3-11-8-19-14-13(11)15(21-9-20-14)23-12-4-6-16(17,18)7-5-12/h2-3,8-9,12H,4-7H2,1H3,(H,19,20,21)/b3-2+
InChIKeyTUPQQSGMDDRAJE-NSCUHMNNSA-N
MW321.33 g/mol
LogP3.52
Rot. Bonds4

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

(E)-4-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-3-en-2-one (PubChem CID 90027763) has the molecular formula C16H17F2N3O2 and a molecular weight of 321.33 g/mol. Its IUPAC name is (E)-4-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-3-en-2-one
PubChem CID90027763
Molecular FormulaC16H17F2N3O2
Molecular Weight321.33 g/mol
Exact Mass321.13
IUPAC Name(E)-4-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-3-en-2-one
SMILESCC(=O)/C=C/c1c[nH]c2ncnc(OC3CCC(F)(F)CC3)c12
InChIInChI=1S/C16H17F2N3O2/c1-10(22)2-3-11-8-19-14-13(11)15(21-9-20-14)23-12-4-6-16(17,18)7-5-12/h2-3,8-9,12H,4-7H2,1H3,(H,19,20,21)/b3-2+
InChIKeyTUPQQSGMDDRAJE-NSCUHMNNSA-N
XLogP3.52
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-4-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-3-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)-4-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-3-en-2-one?
The IUPAC name of (E)-4-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-3-en-2-one (CID 90027763) is (E)-4-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-3-en-2-one?
The canonical SMILES for (E)-4-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-3-en-2-one is CC(=O)/C=C/c1c[nH]c2ncnc(OC3CCC(F)(F)CC3)c12.
What is the InChIKey of (E)-4-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-3-en-2-one?
The InChIKey is TUPQQSGMDDRAJE-NSCUHMNNSA-N. The full InChI is InChI=1S/C16H17F2N3O2/c1-10(22)2-3-11-8-19-14-13(11)15(21-9-20-14)23-12-4-6-16(17,18)7-5-12/h2-3,8-9,12H,4-7H2,1H3,(H,19,20,21)/b3-2+.
What are the key properties of (E)-4-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-3-en-2-one?
(E)-4-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-3-en-2-one has a molecular weight of 321.33 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-3-en-2-one is sourced from PubChem (CID 90027763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).