2-cyano-4-[4-[(3-fluorophenyl)methoxy]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-enamide

C18H14FN5O2 — CID 123605820

IUPAC2-cyano-4-[4-[(3-fluorophenyl)methoxy]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-enamide
SMILESN#CC(=CCc1c[nH]c2ncnc(OCc3cccc(F)c3)c12)C(N)=O
InChIInChI=1S/C18H14FN5O2/c19-14-3-1-2-11(6-14)9-26-18-15-13(5-4-12(7-20)16(21)25)8-22-17(15)23-10-24-18/h1-4,6,8,10H,5,9H2,(H2,21,25)(H,22,23,24)
InChIKeyCBORCRREUNMORK-UHFFFAOYSA-N
MW351.34 g/mol
LogP2.15
Rot. Bonds6

About 2-cyano-4-[4-[(3-fluorophenyl)methoxy]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-enamide

2-cyano-4-[4-[(3-fluorophenyl)methoxy]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-enamide (PubChem CID 123605820) has the molecular formula C18H14FN5O2 and a molecular weight of 351.34 g/mol. Its IUPAC name is 2-cyano-4-[4-[(3-fluorophenyl)methoxy]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-enamide.

Molecular Properties

Compound Name2-cyano-4-[4-[(3-fluorophenyl)methoxy]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-enamide
PubChem CID123605820
Molecular FormulaC18H14FN5O2
Molecular Weight351.34 g/mol
Exact Mass351.11
IUPAC Name2-cyano-4-[4-[(3-fluorophenyl)methoxy]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-enamide
SMILESN#CC(=CCc1c[nH]c2ncnc(OCc3cccc(F)c3)c12)C(N)=O
InChIInChI=1S/C18H14FN5O2/c19-14-3-1-2-11(6-14)9-26-18-15-13(5-4-12(7-20)16(21)25)8-22-17(15)23-10-24-18/h1-4,6,8,10H,5,9H2,(H2,21,25)(H,22,23,24)
InChIKeyCBORCRREUNMORK-UHFFFAOYSA-N
XLogP2.15
TPSA117.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.34
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-4-[4-[(3-fluorophenyl)methoxy]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-enamide?
The IUPAC name of 2-cyano-4-[4-[(3-fluorophenyl)methoxy]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-enamide (CID 123605820) is 2-cyano-4-[4-[(3-fluorophenyl)methoxy]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-enamide.
What is the SMILES notation for 2-cyano-4-[4-[(3-fluorophenyl)methoxy]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-enamide?
The canonical SMILES for 2-cyano-4-[4-[(3-fluorophenyl)methoxy]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-enamide is N#CC(=CCc1c[nH]c2ncnc(OCc3cccc(F)c3)c12)C(N)=O.
What is the InChIKey of 2-cyano-4-[4-[(3-fluorophenyl)methoxy]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-enamide?
The InChIKey is CBORCRREUNMORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN5O2/c19-14-3-1-2-11(6-14)9-26-18-15-13(5-4-12(7-20)16(21)25)8-22-17(15)23-10-24-18/h1-4,6,8,10H,5,9H2,(H2,21,25)(H,22,23,24).
What are the key properties of 2-cyano-4-[4-[(3-fluorophenyl)methoxy]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-enamide?
2-cyano-4-[4-[(3-fluorophenyl)methoxy]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-enamide has a molecular weight of 351.34 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-4-[4-[(3-fluorophenyl)methoxy]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-enamide is sourced from PubChem (CID 123605820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).