4-[2-fluoro-5-[6-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-5-methylpyrimidin-4-yl]-3-pyridinyl]-3-[1-[5-methyl-6-(5-methyl-3-pyridinyl)pyrimidin-4-yl]piperidin-4-yl]oxybenzonitrile

C44H43FN10O3 — CID 135171411

IUPAC4-[2-fluoro-5-[6-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-5-methylpyrimidin-4-yl]-3-pyridinyl]-3-[1-[5-methyl-6-(5-methyl-3-pyridinyl)pyrimidin-4-yl]piperidin-4-yl]oxybenzonitrile
SMILESCOc1ccc(OC2CCN(c3ncnc(-c4cnc(F)c(-c5ccc(C#N)cc5OC5CCN(c6ncnc(-c7cncc(C)c7)c6C)CC5)c4)c3C)CC2)cn1
InChIInChI=1S/C44H43FN10O3/c1-27-17-31(22-47-21-27)40-28(2)43(52-25-50-40)55-15-11-34(12-16-55)58-38-18-30(20-46)5-7-36(38)37-19-32(23-49-42(37)45)41-29(3)44(53-26-51-41)54-13-9-33(10-14-54)57-35-6-8-39(56-4)48-24-35/h5-8,17-19,21-26,33-34H,9-16H2,1-4H3
InChIKeyWCFNSTYWQSNXLN-UHFFFAOYSA-N
MW778.89 g/mol
LogP7.49
Rot. Bonds10

About 4-[2-fluoro-5-[6-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-5-methylpyrimidin-4-yl]-3-pyridinyl]-3-[1-[5-methyl-6-(5-methyl-3-pyridinyl)pyrimidin-4-yl]piperidin-4-yl]oxybenzonitrile

4-[2-fluoro-5-[6-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-5-methylpyrimidin-4-yl]-3-pyridinyl]-3-[1-[5-methyl-6-(5-methyl-3-pyridinyl)pyrimidin-4-yl]piperidin-4-yl]oxybenzonitrile (PubChem CID 135171411) has the molecular formula C44H43FN10O3 and a molecular weight of 778.89 g/mol. Its IUPAC name is 4-[2-fluoro-5-[6-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-5-methylpyrimidin-4-yl]-3-pyridinyl]-3-[1-[5-methyl-6-(5-methyl-3-pyridinyl)pyrimidin-4-yl]piperidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name4-[2-fluoro-5-[6-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-5-methylpyrimidin-4-yl]-3-pyridinyl]-3-[1-[5-methyl-6-(5-methyl-3-pyridinyl)pyrimidin-4-yl]piperidin-4-yl]oxybenzonitrile
PubChem CID135171411
Molecular FormulaC44H43FN10O3
Molecular Weight778.89 g/mol
Exact Mass778.35
IUPAC Name4-[2-fluoro-5-[6-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-5-methylpyrimidin-4-yl]-3-pyridinyl]-3-[1-[5-methyl-6-(5-methyl-3-pyridinyl)pyrimidin-4-yl]piperidin-4-yl]oxybenzonitrile
SMILESCOc1ccc(OC2CCN(c3ncnc(-c4cnc(F)c(-c5ccc(C#N)cc5OC5CCN(c6ncnc(-c7cncc(C)c7)c6C)CC5)c4)c3C)CC2)cn1
InChIInChI=1S/C44H43FN10O3/c1-27-17-31(22-47-21-27)40-28(2)43(52-25-50-40)55-15-11-34(12-16-55)58-38-18-30(20-46)5-7-36(38)37-19-32(23-49-42(37)45)41-29(3)44(53-26-51-41)54-13-9-33(10-14-54)57-35-6-8-39(56-4)48-24-35/h5-8,17-19,21-26,33-34H,9-16H2,1-4H3
InChIKeyWCFNSTYWQSNXLN-UHFFFAOYSA-N
XLogP7.49
TPSA148.19 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500778.89
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 4-[2-fluoro-5-[6-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-5-methylpyrimidin-4-yl]-3-pyridinyl]-3-[1-[5-methyl-6-(5-methyl-3-pyridinyl)pyrimidin-4-yl]piperidin-4-yl]oxybenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-5-[6-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-5-methylpyrimidin-4-yl]-3-pyridinyl]-3-[1-[5-methyl-6-(5-methyl-3-pyridinyl)pyrimidin-4-yl]piperidin-4-yl]oxybenzonitrile?
The IUPAC name of 4-[2-fluoro-5-[6-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-5-methylpyrimidin-4-yl]-3-pyridinyl]-3-[1-[5-methyl-6-(5-methyl-3-pyridinyl)pyrimidin-4-yl]piperidin-4-yl]oxybenzonitrile (CID 135171411) is 4-[2-fluoro-5-[6-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-5-methylpyrimidin-4-yl]-3-pyridinyl]-3-[1-[5-methyl-6-(5-methyl-3-pyridinyl)pyrimidin-4-yl]piperidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 4-[2-fluoro-5-[6-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-5-methylpyrimidin-4-yl]-3-pyridinyl]-3-[1-[5-methyl-6-(5-methyl-3-pyridinyl)pyrimidin-4-yl]piperidin-4-yl]oxybenzonitrile?
The canonical SMILES for 4-[2-fluoro-5-[6-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-5-methylpyrimidin-4-yl]-3-pyridinyl]-3-[1-[5-methyl-6-(5-methyl-3-pyridinyl)pyrimidin-4-yl]piperidin-4-yl]oxybenzonitrile is COc1ccc(OC2CCN(c3ncnc(-c4cnc(F)c(-c5ccc(C#N)cc5OC5CCN(c6ncnc(-c7cncc(C)c7)c6C)CC5)c4)c3C)CC2)cn1.
What is the InChIKey of 4-[2-fluoro-5-[6-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-5-methylpyrimidin-4-yl]-3-pyridinyl]-3-[1-[5-methyl-6-(5-methyl-3-pyridinyl)pyrimidin-4-yl]piperidin-4-yl]oxybenzonitrile?
The InChIKey is WCFNSTYWQSNXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H43FN10O3/c1-27-17-31(22-47-21-27)40-28(2)43(52-25-50-40)55-15-11-34(12-16-55)58-38-18-30(20-46)5-7-36(38)37-19-32(23-49-42(37)45)41-29(3)44(53-26-51-41)54-13-9-33(10-14-54)57-35-6-8-39(56-4)48-24-35/h5-8,17-19,21-26,33-34H,9-16H2,1-4H3.
What are the key properties of 4-[2-fluoro-5-[6-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-5-methylpyrimidin-4-yl]-3-pyridinyl]-3-[1-[5-methyl-6-(5-methyl-3-pyridinyl)pyrimidin-4-yl]piperidin-4-yl]oxybenzonitrile?
4-[2-fluoro-5-[6-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-5-methylpyrimidin-4-yl]-3-pyridinyl]-3-[1-[5-methyl-6-(5-methyl-3-pyridinyl)pyrimidin-4-yl]piperidin-4-yl]oxybenzonitrile has a molecular weight of 778.89 g/mol, XLogP of 7.49, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-5-[6-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-5-methylpyrimidin-4-yl]-3-pyridinyl]-3-[1-[5-methyl-6-(5-methyl-3-pyridinyl)pyrimidin-4-yl]piperidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 135171411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).