4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-7-(6-fluoro-3-pyridinyl)-5-methylpyrrolo[3,2-d]pyrimidine

C23H24FN7O — CID 57415109

IUPAC4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-7-(6-fluoro-3-pyridinyl)-5-methylpyrrolo[3,2-d]pyrimidine
SMILESCCc1cnc(N2CCC(Oc3ncnc4c(-c5ccc(F)nc5)cn(C)c34)CC2)nc1
InChIInChI=1S/C23H24FN7O/c1-3-15-10-26-23(27-11-15)31-8-6-17(7-9-31)32-22-21-20(28-14-29-22)18(13-30(21)2)16-4-5-19(24)25-12-16/h4-5,10-14,17H,3,6-9H2,1-2H3
InChIKeyKXSCMGNUAJHARV-UHFFFAOYSA-N
MW433.49 g/mol
LogP3.57
Rot. Bonds5

About 4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-7-(6-fluoro-3-pyridinyl)-5-methylpyrrolo[3,2-d]pyrimidine

4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-7-(6-fluoro-3-pyridinyl)-5-methylpyrrolo[3,2-d]pyrimidine (PubChem CID 57415109) has the molecular formula C23H24FN7O and a molecular weight of 433.49 g/mol. Its IUPAC name is 4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-7-(6-fluoro-3-pyridinyl)-5-methylpyrrolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-7-(6-fluoro-3-pyridinyl)-5-methylpyrrolo[3,2-d]pyrimidine
PubChem CID57415109
Molecular FormulaC23H24FN7O
Molecular Weight433.49 g/mol
Exact Mass433.20
IUPAC Name4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-7-(6-fluoro-3-pyridinyl)-5-methylpyrrolo[3,2-d]pyrimidine
SMILESCCc1cnc(N2CCC(Oc3ncnc4c(-c5ccc(F)nc5)cn(C)c34)CC2)nc1
InChIInChI=1S/C23H24FN7O/c1-3-15-10-26-23(27-11-15)31-8-6-17(7-9-31)32-22-21-20(28-14-29-22)18(13-30(21)2)16-4-5-19(24)25-12-16/h4-5,10-14,17H,3,6-9H2,1-2H3
InChIKeyKXSCMGNUAJHARV-UHFFFAOYSA-N
XLogP3.57
TPSA81.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-7-(6-fluoro-3-pyridinyl)-5-methylpyrrolo[3,2-d]pyrimidine?
The IUPAC name of 4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-7-(6-fluoro-3-pyridinyl)-5-methylpyrrolo[3,2-d]pyrimidine (CID 57415109) is 4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-7-(6-fluoro-3-pyridinyl)-5-methylpyrrolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-7-(6-fluoro-3-pyridinyl)-5-methylpyrrolo[3,2-d]pyrimidine?
The canonical SMILES for 4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-7-(6-fluoro-3-pyridinyl)-5-methylpyrrolo[3,2-d]pyrimidine is CCc1cnc(N2CCC(Oc3ncnc4c(-c5ccc(F)nc5)cn(C)c34)CC2)nc1.
What is the InChIKey of 4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-7-(6-fluoro-3-pyridinyl)-5-methylpyrrolo[3,2-d]pyrimidine?
The InChIKey is KXSCMGNUAJHARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN7O/c1-3-15-10-26-23(27-11-15)31-8-6-17(7-9-31)32-22-21-20(28-14-29-22)18(13-30(21)2)16-4-5-19(24)25-12-16/h4-5,10-14,17H,3,6-9H2,1-2H3.
What are the key properties of 4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-7-(6-fluoro-3-pyridinyl)-5-methylpyrrolo[3,2-d]pyrimidine?
4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-7-(6-fluoro-3-pyridinyl)-5-methylpyrrolo[3,2-d]pyrimidine has a molecular weight of 433.49 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-7-(6-fluoro-3-pyridinyl)-5-methylpyrrolo[3,2-d]pyrimidine is sourced from PubChem (CID 57415109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).