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

C20H18FN5O2 — CID 123956575

IUPAC4-ethoxy-5-[[2-fluoro-6-(6-methoxy-2-pyridinyl)-3-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESCCOc1ncnc2[nH]cc(Cc3ccc(-c4cccc(OC)n4)nc3F)c12
InChIInChI=1S/C20H18FN5O2/c1-3-28-20-17-13(10-22-19(17)23-11-24-20)9-12-7-8-15(26-18(12)21)14-5-4-6-16(25-14)27-2/h4-8,10-11H,3,9H2,1-2H3,(H,22,23,24)
InChIKeyVPYDSWDMRNGTGB-UHFFFAOYSA-N
MW379.40 g/mol
LogP3.55
Rot. Bonds6

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

4-ethoxy-5-[[2-fluoro-6-(6-methoxy-2-pyridinyl)-3-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 123956575) has the molecular formula C20H18FN5O2 and a molecular weight of 379.40 g/mol. Its IUPAC name is 4-ethoxy-5-[[2-fluoro-6-(6-methoxy-2-pyridinyl)-3-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-ethoxy-5-[[2-fluoro-6-(6-methoxy-2-pyridinyl)-3-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID123956575
Molecular FormulaC20H18FN5O2
Molecular Weight379.40 g/mol
Exact Mass379.14
IUPAC Name4-ethoxy-5-[[2-fluoro-6-(6-methoxy-2-pyridinyl)-3-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESCCOc1ncnc2[nH]cc(Cc3ccc(-c4cccc(OC)n4)nc3F)c12
InChIInChI=1S/C20H18FN5O2/c1-3-28-20-17-13(10-22-19(17)23-11-24-20)9-12-7-8-15(26-18(12)21)14-5-4-6-16(25-14)27-2/h4-8,10-11H,3,9H2,1-2H3,(H,22,23,24)
InChIKeyVPYDSWDMRNGTGB-UHFFFAOYSA-N
XLogP3.55
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 53.55
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-[[2-fluoro-6-(6-methoxy-2-pyridinyl)-3-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-ethoxy-5-[[2-fluoro-6-(6-methoxy-2-pyridinyl)-3-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine (CID 123956575) is 4-ethoxy-5-[[2-fluoro-6-(6-methoxy-2-pyridinyl)-3-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-ethoxy-5-[[2-fluoro-6-(6-methoxy-2-pyridinyl)-3-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-ethoxy-5-[[2-fluoro-6-(6-methoxy-2-pyridinyl)-3-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine is CCOc1ncnc2[nH]cc(Cc3ccc(-c4cccc(OC)n4)nc3F)c12.
What is the InChIKey of 4-ethoxy-5-[[2-fluoro-6-(6-methoxy-2-pyridinyl)-3-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is VPYDSWDMRNGTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O2/c1-3-28-20-17-13(10-22-19(17)23-11-24-20)9-12-7-8-15(26-18(12)21)14-5-4-6-16(25-14)27-2/h4-8,10-11H,3,9H2,1-2H3,(H,22,23,24).
What are the key properties of 4-ethoxy-5-[[2-fluoro-6-(6-methoxy-2-pyridinyl)-3-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine?
4-ethoxy-5-[[2-fluoro-6-(6-methoxy-2-pyridinyl)-3-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 379.40 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-5-[[2-fluoro-6-(6-methoxy-2-pyridinyl)-3-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 123956575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).