4-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-N-methylbut-2-enamide

C17H20F2N4O2 — CID 123375584

IUPAC4-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-N-methylbut-2-enamide
SMILESCNC(=O)C=CCc1c[nH]c2ncnc(OC3CCC(F)(F)CC3)c12
InChIInChI=1S/C17H20F2N4O2/c1-20-13(24)4-2-3-11-9-21-15-14(11)16(23-10-22-15)25-12-5-7-17(18,19)8-6-12/h2,4,9-10,12H,3,5-8H2,1H3,(H,20,24)(H,21,22,23)
InChIKeyKMEDJERWKUSZEO-UHFFFAOYSA-N
MW350.37 g/mol
LogP2.76
Rot. Bonds5

About 4-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-N-methylbut-2-enamide

4-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-N-methylbut-2-enamide (PubChem CID 123375584) has the molecular formula C17H20F2N4O2 and a molecular weight of 350.37 g/mol. Its IUPAC name is 4-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-N-methylbut-2-enamide.

Molecular Properties

Compound Name4-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-N-methylbut-2-enamide
PubChem CID123375584
Molecular FormulaC17H20F2N4O2
Molecular Weight350.37 g/mol
Exact Mass350.16
IUPAC Name4-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-N-methylbut-2-enamide
SMILESCNC(=O)C=CCc1c[nH]c2ncnc(OC3CCC(F)(F)CC3)c12
InChIInChI=1S/C17H20F2N4O2/c1-20-13(24)4-2-3-11-9-21-15-14(11)16(23-10-22-15)25-12-5-7-17(18,19)8-6-12/h2,4,9-10,12H,3,5-8H2,1H3,(H,20,24)(H,21,22,23)
InChIKeyKMEDJERWKUSZEO-UHFFFAOYSA-N
XLogP2.76
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-N-methylbut-2-enamide?
The IUPAC name of 4-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-N-methylbut-2-enamide (CID 123375584) is 4-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-N-methylbut-2-enamide.
What is the SMILES notation for 4-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-N-methylbut-2-enamide?
The canonical SMILES for 4-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-N-methylbut-2-enamide is CNC(=O)C=CCc1c[nH]c2ncnc(OC3CCC(F)(F)CC3)c12.
What is the InChIKey of 4-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-N-methylbut-2-enamide?
The InChIKey is KMEDJERWKUSZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N4O2/c1-20-13(24)4-2-3-11-9-21-15-14(11)16(23-10-22-15)25-12-5-7-17(18,19)8-6-12/h2,4,9-10,12H,3,5-8H2,1H3,(H,20,24)(H,21,22,23).
What are the key properties of 4-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-N-methylbut-2-enamide?
4-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-N-methylbut-2-enamide has a molecular weight of 350.37 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-N-methylbut-2-enamide is sourced from PubChem (CID 123375584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).