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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Related Compounds

4-[1-[6-(5-Methoxy-3-pyridinyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-4-yl]morpholine
CID 155540693
5-[[5-(3-Methoxyphenyl)-4-(methylamino)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile
CID 155562596
(3S)-4-[7-(5-methoxy-3-pyridinyl)-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine
CID 59703526
4-[5-(5-fluoro-6-morpholin-4-yl-3-pyridinyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile
CID 118647497
US10100057, Example 137
CID 122506662
2-amino-4-(4-(((1S,2S)-2 (5-methoxypyridin-2-yl)cyclopropyl)methoxy)-2-methylpyrimidin-5-yl)nicotinonitrile
CID 76282783
4-(4-(((1S,2S)-2-(5-methoxypyridin-2-yl)cyclopropyl)methoxy)-2-methylpyrimidin-5-yl)benzonitrile
CID 90182240
US10144734, Example 10
CID 134434583
US10144734, Example 399
CID 134434758
US10881652, Example 13
CID 134436145
US11648243, Example 13
CID 134497203
US10144734, Example 13
CID 134505770

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).