3-[[(2R,5R)-5-[(4-amino-3-methoxy-2-pyridinyl)oxy]-2-ethenyl-1-(2-fluoro-6-pyrimidin-2-ylbenzoyl)piperidin-3-yl]methoxy]-2-[(3R,6R)-1-(6-methoxy-2-pyrimidin-2-ylpyridine-3-carbonyl)-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile

C48H46FN11O7 — CID 144616296

IUPAC3-[[(2R,5R)-5-[(4-amino-3-methoxy-2-pyridinyl)oxy]-2-ethenyl-1-(2-fluoro-6-pyrimidin-2-ylbenzoyl)piperidin-3-yl]methoxy]-2-[(3R,6R)-1-(6-methoxy-2-pyrimidin-2-ylpyridine-3-carbonyl)-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile
SMILESC=C[C@@H]1C(COc2c(C#N)ccnc2O[C@@H]2CC[C@@H](C)N(C(=O)c3ccc(OC)nc3-c3ncccn3)C2)C[C@@H](Oc2nccc(N)c2OC)CN1C(=O)c1c(F)cccc1-c1ncccn1
InChIInChI=1S/C48H46FN11O7/c1-5-37-30(23-32(67-46-42(64-4)36(51)16-22-57-46)26-60(37)48(62)39-33(9-6-10-35(39)49)43-52-17-7-18-53-43)27-65-41-29(24-50)15-21-56-45(41)66-31-12-11-28(2)59(25-31)47(61)34-13-14-38(63-3)58-40(34)44-54-19-8-20-55-44/h5-10,13-22,28,30-32,37H,1,11-12,23,25-27H2,2-4H3,(H2,51,57)/t28-,30?,31-,32-,37-/m1/s1
InChIKeyHJALBPWBKSXPSQ-RSJUPEMVSA-N
MW907.96 g/mol
LogP6.01
Rot. Bonds14

About 3-[[(2R,5R)-5-[(4-amino-3-methoxy-2-pyridinyl)oxy]-2-ethenyl-1-(2-fluoro-6-pyrimidin-2-ylbenzoyl)piperidin-3-yl]methoxy]-2-[(3R,6R)-1-(6-methoxy-2-pyrimidin-2-ylpyridine-3-carbonyl)-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile

3-[[(2R,5R)-5-[(4-amino-3-methoxy-2-pyridinyl)oxy]-2-ethenyl-1-(2-fluoro-6-pyrimidin-2-ylbenzoyl)piperidin-3-yl]methoxy]-2-[(3R,6R)-1-(6-methoxy-2-pyrimidin-2-ylpyridine-3-carbonyl)-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile (PubChem CID 144616296) has the molecular formula C48H46FN11O7 and a molecular weight of 907.96 g/mol. Its IUPAC name is 3-[[(2R,5R)-5-[(4-amino-3-methoxy-2-pyridinyl)oxy]-2-ethenyl-1-(2-fluoro-6-pyrimidin-2-ylbenzoyl)piperidin-3-yl]methoxy]-2-[(3R,6R)-1-(6-methoxy-2-pyrimidin-2-ylpyridine-3-carbonyl)-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile.

Molecular Properties

Compound Name3-[[(2R,5R)-5-[(4-amino-3-methoxy-2-pyridinyl)oxy]-2-ethenyl-1-(2-fluoro-6-pyrimidin-2-ylbenzoyl)piperidin-3-yl]methoxy]-2-[(3R,6R)-1-(6-methoxy-2-pyrimidin-2-ylpyridine-3-carbonyl)-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile
PubChem CID144616296
Molecular FormulaC48H46FN11O7
Molecular Weight907.96 g/mol
Exact Mass907.36
IUPAC Name3-[[(2R,5R)-5-[(4-amino-3-methoxy-2-pyridinyl)oxy]-2-ethenyl-1-(2-fluoro-6-pyrimidin-2-ylbenzoyl)piperidin-3-yl]methoxy]-2-[(3R,6R)-1-(6-methoxy-2-pyrimidin-2-ylpyridine-3-carbonyl)-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile
SMILESC=C[C@@H]1C(COc2c(C#N)ccnc2O[C@@H]2CC[C@@H](C)N(C(=O)c3ccc(OC)nc3-c3ncccn3)C2)C[C@@H](Oc2nccc(N)c2OC)CN1C(=O)c1c(F)cccc1-c1ncccn1
InChIInChI=1S/C48H46FN11O7/c1-5-37-30(23-32(67-46-42(64-4)36(51)16-22-57-46)26-60(37)48(62)39-33(9-6-10-35(39)49)43-52-17-7-18-53-43)27-65-41-29(24-50)15-21-56-45(41)66-31-12-11-28(2)59(25-31)47(61)34-13-14-38(63-3)58-40(34)44-54-19-8-20-55-44/h5-10,13-22,28,30-32,37H,1,11-12,23,25-27H2,2-4H3,(H2,51,57)/t28-,30?,31-,32-,37-/m1/s1
InChIKeyHJALBPWBKSXPSQ-RSJUPEMVSA-N
XLogP6.01
TPSA226.81 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500907.96
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 3-[[(2R,5R)-5-[(4-amino-3-methoxy-2-pyridinyl)oxy]-2-ethenyl-1-(2-fluoro-6-pyrimidin-2-ylbenzoyl)piperidin-3-yl]methoxy]-2-[(3R,6R)-1-(6-methoxy-2-pyrimidin-2-ylpyridine-3-carbonyl)-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,5R)-5-[(4-amino-3-methoxy-2-pyridinyl)oxy]-2-ethenyl-1-(2-fluoro-6-pyrimidin-2-ylbenzoyl)piperidin-3-yl]methoxy]-2-[(3R,6R)-1-(6-methoxy-2-pyrimidin-2-ylpyridine-3-carbonyl)-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile?
The IUPAC name of 3-[[(2R,5R)-5-[(4-amino-3-methoxy-2-pyridinyl)oxy]-2-ethenyl-1-(2-fluoro-6-pyrimidin-2-ylbenzoyl)piperidin-3-yl]methoxy]-2-[(3R,6R)-1-(6-methoxy-2-pyrimidin-2-ylpyridine-3-carbonyl)-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile (CID 144616296) is 3-[[(2R,5R)-5-[(4-amino-3-methoxy-2-pyridinyl)oxy]-2-ethenyl-1-(2-fluoro-6-pyrimidin-2-ylbenzoyl)piperidin-3-yl]methoxy]-2-[(3R,6R)-1-(6-methoxy-2-pyrimidin-2-ylpyridine-3-carbonyl)-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile.
What is the SMILES notation for 3-[[(2R,5R)-5-[(4-amino-3-methoxy-2-pyridinyl)oxy]-2-ethenyl-1-(2-fluoro-6-pyrimidin-2-ylbenzoyl)piperidin-3-yl]methoxy]-2-[(3R,6R)-1-(6-methoxy-2-pyrimidin-2-ylpyridine-3-carbonyl)-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile?
The canonical SMILES for 3-[[(2R,5R)-5-[(4-amino-3-methoxy-2-pyridinyl)oxy]-2-ethenyl-1-(2-fluoro-6-pyrimidin-2-ylbenzoyl)piperidin-3-yl]methoxy]-2-[(3R,6R)-1-(6-methoxy-2-pyrimidin-2-ylpyridine-3-carbonyl)-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile is C=C[C@@H]1C(COc2c(C#N)ccnc2O[C@@H]2CC[C@@H](C)N(C(=O)c3ccc(OC)nc3-c3ncccn3)C2)C[C@@H](Oc2nccc(N)c2OC)CN1C(=O)c1c(F)cccc1-c1ncccn1.
What is the InChIKey of 3-[[(2R,5R)-5-[(4-amino-3-methoxy-2-pyridinyl)oxy]-2-ethenyl-1-(2-fluoro-6-pyrimidin-2-ylbenzoyl)piperidin-3-yl]methoxy]-2-[(3R,6R)-1-(6-methoxy-2-pyrimidin-2-ylpyridine-3-carbonyl)-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile?
The InChIKey is HJALBPWBKSXPSQ-RSJUPEMVSA-N. The full InChI is InChI=1S/C48H46FN11O7/c1-5-37-30(23-32(67-46-42(64-4)36(51)16-22-57-46)26-60(37)48(62)39-33(9-6-10-35(39)49)43-52-17-7-18-53-43)27-65-41-29(24-50)15-21-56-45(41)66-31-12-11-28(2)59(25-31)47(61)34-13-14-38(63-3)58-40(34)44-54-19-8-20-55-44/h5-10,13-22,28,30-32,37H,1,11-12,23,25-27H2,2-4H3,(H2,51,57)/t28-,30?,31-,32-,37-/m1/s1.
What are the key properties of 3-[[(2R,5R)-5-[(4-amino-3-methoxy-2-pyridinyl)oxy]-2-ethenyl-1-(2-fluoro-6-pyrimidin-2-ylbenzoyl)piperidin-3-yl]methoxy]-2-[(3R,6R)-1-(6-methoxy-2-pyrimidin-2-ylpyridine-3-carbonyl)-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile?
3-[[(2R,5R)-5-[(4-amino-3-methoxy-2-pyridinyl)oxy]-2-ethenyl-1-(2-fluoro-6-pyrimidin-2-ylbenzoyl)piperidin-3-yl]methoxy]-2-[(3R,6R)-1-(6-methoxy-2-pyrimidin-2-ylpyridine-3-carbonyl)-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile has a molecular weight of 907.96 g/mol, XLogP of 6.01, 14 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R,5R)-5-[(4-amino-3-methoxy-2-pyridinyl)oxy]-2-ethenyl-1-(2-fluoro-6-pyrimidin-2-ylbenzoyl)piperidin-3-yl]methoxy]-2-[(3R,6R)-1-(6-methoxy-2-pyrimidin-2-ylpyridine-3-carbonyl)-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile is sourced from PubChem (CID 144616296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).