4-ethoxy-5-[[6-[(1-ethylpyrazol-4-yl)methyl]-2-fluoro-3-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine

C20H21FN6O — CID 58485803

IUPAC4-ethoxy-5-[[6-[(1-ethylpyrazol-4-yl)methyl]-2-fluoro-3-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESCCOc1ncnc2[nH]cc(Cc3ccc(Cc4cnn(CC)c4)nc3F)c12
InChIInChI=1S/C20H21FN6O/c1-3-27-11-13(9-25-27)7-16-6-5-14(18(21)26-16)8-15-10-22-19-17(15)20(28-4-2)24-12-23-19/h5-6,9-12H,3-4,7-8H2,1-2H3,(H,22,23,24)
InChIKeyYMEKJVXIKFZYCT-UHFFFAOYSA-N
MW380.43 g/mol
LogP3.29
Rot. Bonds7

About 4-ethoxy-5-[[6-[(1-ethylpyrazol-4-yl)methyl]-2-fluoro-3-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine

4-ethoxy-5-[[6-[(1-ethylpyrazol-4-yl)methyl]-2-fluoro-3-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 58485803) has the molecular formula C20H21FN6O and a molecular weight of 380.43 g/mol. Its IUPAC name is 4-ethoxy-5-[[6-[(1-ethylpyrazol-4-yl)methyl]-2-fluoro-3-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-ethoxy-5-[[6-[(1-ethylpyrazol-4-yl)methyl]-2-fluoro-3-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID58485803
Molecular FormulaC20H21FN6O
Molecular Weight380.43 g/mol
Exact Mass380.18
IUPAC Name4-ethoxy-5-[[6-[(1-ethylpyrazol-4-yl)methyl]-2-fluoro-3-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESCCOc1ncnc2[nH]cc(Cc3ccc(Cc4cnn(CC)c4)nc3F)c12
InChIInChI=1S/C20H21FN6O/c1-3-27-11-13(9-25-27)7-16-6-5-14(18(21)26-16)8-15-10-22-19-17(15)20(28-4-2)24-12-23-19/h5-6,9-12H,3-4,7-8H2,1-2H3,(H,22,23,24)
InChIKeyYMEKJVXIKFZYCT-UHFFFAOYSA-N
XLogP3.29
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-5-[[6-[(1-ethylpyrazol-4-yl)methyl]-2-fluoro-3-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-ethoxy-5-[[6-[(1-ethylpyrazol-4-yl)methyl]-2-fluoro-3-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine (CID 58485803) is 4-ethoxy-5-[[6-[(1-ethylpyrazol-4-yl)methyl]-2-fluoro-3-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-ethoxy-5-[[6-[(1-ethylpyrazol-4-yl)methyl]-2-fluoro-3-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-ethoxy-5-[[6-[(1-ethylpyrazol-4-yl)methyl]-2-fluoro-3-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine is CCOc1ncnc2[nH]cc(Cc3ccc(Cc4cnn(CC)c4)nc3F)c12.
What is the InChIKey of 4-ethoxy-5-[[6-[(1-ethylpyrazol-4-yl)methyl]-2-fluoro-3-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is YMEKJVXIKFZYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O/c1-3-27-11-13(9-25-27)7-16-6-5-14(18(21)26-16)8-15-10-22-19-17(15)20(28-4-2)24-12-23-19/h5-6,9-12H,3-4,7-8H2,1-2H3,(H,22,23,24).
What are the key properties of 4-ethoxy-5-[[6-[(1-ethylpyrazol-4-yl)methyl]-2-fluoro-3-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine?
4-ethoxy-5-[[6-[(1-ethylpyrazol-4-yl)methyl]-2-fluoro-3-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 380.43 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-5-[[6-[(1-ethylpyrazol-4-yl)methyl]-2-fluoro-3-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 58485803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).