(Z)-2-fluoro-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide

C13H15FN4O2 — CID 118236738

IUPAC(Z)-2-fluoro-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide
SMILESCC(C)COc1ncnc2[nH]cc(/C=C(\F)C(N)=O)c12
InChIInChI=1S/C13H15FN4O2/c1-7(2)5-20-13-10-8(3-9(14)11(15)19)4-16-12(10)17-6-18-13/h3-4,6-7H,5H2,1-2H3,(H2,15,19)(H,16,17,18)/b9-3-
InChIKeyKDIQGWYECCPTCS-OQFOIZHKSA-N
MW278.29 g/mol
LogP1.79
Rot. Bonds5

About (Z)-2-fluoro-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide

(Z)-2-fluoro-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide (PubChem CID 118236738) has the molecular formula C13H15FN4O2 and a molecular weight of 278.29 g/mol. Its IUPAC name is (Z)-2-fluoro-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-fluoro-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide
PubChem CID118236738
Molecular FormulaC13H15FN4O2
Molecular Weight278.29 g/mol
Exact Mass278.12
IUPAC Name(Z)-2-fluoro-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide
SMILESCC(C)COc1ncnc2[nH]cc(/C=C(\F)C(N)=O)c12
InChIInChI=1S/C13H15FN4O2/c1-7(2)5-20-13-10-8(3-9(14)11(15)19)4-16-12(10)17-6-18-13/h3-4,6-7H,5H2,1-2H3,(H2,15,19)(H,16,17,18)/b9-3-
InChIKeyKDIQGWYECCPTCS-OQFOIZHKSA-N
XLogP1.79
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 51.79
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 (Z)-2-fluoro-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide?
The IUPAC name of (Z)-2-fluoro-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide (CID 118236738) is (Z)-2-fluoro-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide.
What is the SMILES notation for (Z)-2-fluoro-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide?
The canonical SMILES for (Z)-2-fluoro-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide is CC(C)COc1ncnc2[nH]cc(/C=C(\F)C(N)=O)c12.
What is the InChIKey of (Z)-2-fluoro-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide?
The InChIKey is KDIQGWYECCPTCS-OQFOIZHKSA-N. The full InChI is InChI=1S/C13H15FN4O2/c1-7(2)5-20-13-10-8(3-9(14)11(15)19)4-16-12(10)17-6-18-13/h3-4,6-7H,5H2,1-2H3,(H2,15,19)(H,16,17,18)/b9-3-.
What are the key properties of (Z)-2-fluoro-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide?
(Z)-2-fluoro-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide has a molecular weight of 278.29 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-fluoro-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide is sourced from PubChem (CID 118236738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).