4-chloro-7-(3-fluorophenyl)-5-[6-(2-methoxyethoxy)-3-pyridinyl]pyrrolo[2,3-d]pyrimidine

C20H16ClFN4O2 — CID 146671128

IUPAC4-chloro-7-(3-fluorophenyl)-5-[6-(2-methoxyethoxy)-3-pyridinyl]pyrrolo[2,3-d]pyrimidine
SMILESCOCCOc1ccc(-c2cn(-c3cccc(F)c3)c3ncnc(Cl)c23)cn1
InChIInChI=1S/C20H16ClFN4O2/c1-27-7-8-28-17-6-5-13(10-23-17)16-11-26(15-4-2-3-14(22)9-15)20-18(16)19(21)24-12-25-20/h2-6,9-12H,7-8H2,1H3
InChIKeyAKHKYPNJYSOYGK-UHFFFAOYSA-N
MW398.83 g/mol
LogP4.30
Rot. Bonds6

About 4-chloro-7-(3-fluorophenyl)-5-[6-(2-methoxyethoxy)-3-pyridinyl]pyrrolo[2,3-d]pyrimidine

4-chloro-7-(3-fluorophenyl)-5-[6-(2-methoxyethoxy)-3-pyridinyl]pyrrolo[2,3-d]pyrimidine (PubChem CID 146671128) has the molecular formula C20H16ClFN4O2 and a molecular weight of 398.83 g/mol. Its IUPAC name is 4-chloro-7-(3-fluorophenyl)-5-[6-(2-methoxyethoxy)-3-pyridinyl]pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-7-(3-fluorophenyl)-5-[6-(2-methoxyethoxy)-3-pyridinyl]pyrrolo[2,3-d]pyrimidine
PubChem CID146671128
Molecular FormulaC20H16ClFN4O2
Molecular Weight398.83 g/mol
Exact Mass398.09
IUPAC Name4-chloro-7-(3-fluorophenyl)-5-[6-(2-methoxyethoxy)-3-pyridinyl]pyrrolo[2,3-d]pyrimidine
SMILESCOCCOc1ccc(-c2cn(-c3cccc(F)c3)c3ncnc(Cl)c23)cn1
InChIInChI=1S/C20H16ClFN4O2/c1-27-7-8-28-17-6-5-13(10-23-17)16-11-26(15-4-2-3-14(22)9-15)20-18(16)19(21)24-12-25-20/h2-6,9-12H,7-8H2,1H3
InChIKeyAKHKYPNJYSOYGK-UHFFFAOYSA-N
XLogP4.30
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.83
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-(3-fluorophenyl)-5-[6-(2-methoxyethoxy)-3-pyridinyl]pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-chloro-7-(3-fluorophenyl)-5-[6-(2-methoxyethoxy)-3-pyridinyl]pyrrolo[2,3-d]pyrimidine (CID 146671128) is 4-chloro-7-(3-fluorophenyl)-5-[6-(2-methoxyethoxy)-3-pyridinyl]pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-chloro-7-(3-fluorophenyl)-5-[6-(2-methoxyethoxy)-3-pyridinyl]pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-chloro-7-(3-fluorophenyl)-5-[6-(2-methoxyethoxy)-3-pyridinyl]pyrrolo[2,3-d]pyrimidine is COCCOc1ccc(-c2cn(-c3cccc(F)c3)c3ncnc(Cl)c23)cn1.
What is the InChIKey of 4-chloro-7-(3-fluorophenyl)-5-[6-(2-methoxyethoxy)-3-pyridinyl]pyrrolo[2,3-d]pyrimidine?
The InChIKey is AKHKYPNJYSOYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN4O2/c1-27-7-8-28-17-6-5-13(10-23-17)16-11-26(15-4-2-3-14(22)9-15)20-18(16)19(21)24-12-25-20/h2-6,9-12H,7-8H2,1H3.
What are the key properties of 4-chloro-7-(3-fluorophenyl)-5-[6-(2-methoxyethoxy)-3-pyridinyl]pyrrolo[2,3-d]pyrimidine?
4-chloro-7-(3-fluorophenyl)-5-[6-(2-methoxyethoxy)-3-pyridinyl]pyrrolo[2,3-d]pyrimidine has a molecular weight of 398.83 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-(3-fluorophenyl)-5-[6-(2-methoxyethoxy)-3-pyridinyl]pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 146671128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).