ethyl 4-[2-fluoro-5-(prop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

C18H15FN4O3 — CID 118705186

IUPACethyl 4-[2-fluoro-5-(prop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILESC=CC(=O)Nc1ccc(F)c(-c2ncnc3[nH]cc(C(=O)OCC)c23)c1
InChIInChI=1S/C18H15FN4O3/c1-3-14(24)23-10-5-6-13(19)11(7-10)16-15-12(18(25)26-4-2)8-20-17(15)22-9-21-16/h3,5-9H,1,4H2,2H3,(H,23,24)(H,20,21,22)
InChIKeyKNLROUBMVYVLGX-UHFFFAOYSA-N
MW354.34 g/mol
LogP3.07
Rot. Bonds5

About ethyl 4-[2-fluoro-5-(prop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

ethyl 4-[2-fluoro-5-(prop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (PubChem CID 118705186) has the molecular formula C18H15FN4O3 and a molecular weight of 354.34 g/mol. Its IUPAC name is ethyl 4-[2-fluoro-5-(prop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-fluoro-5-(prop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
PubChem CID118705186
Molecular FormulaC18H15FN4O3
Molecular Weight354.34 g/mol
Exact Mass354.11
IUPAC Nameethyl 4-[2-fluoro-5-(prop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILESC=CC(=O)Nc1ccc(F)c(-c2ncnc3[nH]cc(C(=O)OCC)c23)c1
InChIInChI=1S/C18H15FN4O3/c1-3-14(24)23-10-5-6-13(19)11(7-10)16-15-12(18(25)26-4-2)8-20-17(15)22-9-21-16/h3,5-9H,1,4H2,2H3,(H,23,24)(H,20,21,22)
InChIKeyKNLROUBMVYVLGX-UHFFFAOYSA-N
XLogP3.07
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 ethyl 4-[2-fluoro-5-(prop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[2-fluoro-5-(prop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (CID 118705186) is ethyl 4-[2-fluoro-5-(prop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[2-fluoro-5-(prop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[2-fluoro-5-(prop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is C=CC(=O)Nc1ccc(F)c(-c2ncnc3[nH]cc(C(=O)OCC)c23)c1.
What is the InChIKey of ethyl 4-[2-fluoro-5-(prop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is KNLROUBMVYVLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4O3/c1-3-14(24)23-10-5-6-13(19)11(7-10)16-15-12(18(25)26-4-2)8-20-17(15)22-9-21-16/h3,5-9H,1,4H2,2H3,(H,23,24)(H,20,21,22).
What are the key properties of ethyl 4-[2-fluoro-5-(prop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
ethyl 4-[2-fluoro-5-(prop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 354.34 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-fluoro-5-(prop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 118705186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).