2-[(3R,6R)-6-methylpiperidin-3-yl]oxy-4-propan-2-yloxypyridine;[(2R,5R)-2-methyl-5-[(4-propan-2-yloxy-2-pyridinyl)oxy]piperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone;2-pyrimidin-2-ylbenzoic acid

C50H58N8O7 — CID 157270847

IUPAC2-[(3R,6R)-6-methylpiperidin-3-yl]oxy-4-propan-2-yloxypyridine;[(2R,5R)-2-methyl-5-[(4-propan-2-yloxy-2-pyridinyl)oxy]piperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone;2-pyrimidin-2-ylbenzoic acid
SMILESCC(C)Oc1ccnc(O[C@@H]2CC[C@@H](C)N(C(=O)c3ccccc3-c3ncccn3)C2)c1.CC(C)Oc1ccnc(O[C@@H]2CC[C@@H](C)NC2)c1.O=C(O)c1ccccc1-c1ncccn1
InChIInChI=1S/C25H28N4O3.C14H22N2O2.C11H8N2O2/c1-17(2)31-19-11-14-26-23(15-19)32-20-10-9-18(3)29(16-20)25(30)22-8-5-4-7-21(22)24-27-12-6-13-28-24;1-10(2)17-12-6-7-15-14(8-12)18-13-5-4-11(3)16-9-13;14-11(15)9-5-2-1-4-8(9)10-12-6-3-7-13-10/h4-8,11-15,17-18,20H,9-10,16H2,1-3H3;6-8,10-11,13,16H,4-5,9H2,1-3H3;1-7H,(H,14,15)/t18-,20-;11-,13-;/m11./s1
InChIKeyAYNBHNNFXHXGLP-CEQFKGPLSA-N
MW883.06 g/mol
LogP8.63
Rot. Bonds12

About 2-[(3R,6R)-6-methylpiperidin-3-yl]oxy-4-propan-2-yloxypyridine;[(2R,5R)-2-methyl-5-[(4-propan-2-yloxy-2-pyridinyl)oxy]piperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone;2-pyrimidin-2-ylbenzoic acid

2-[(3R,6R)-6-methylpiperidin-3-yl]oxy-4-propan-2-yloxypyridine;[(2R,5R)-2-methyl-5-[(4-propan-2-yloxy-2-pyridinyl)oxy]piperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone;2-pyrimidin-2-ylbenzoic acid (PubChem CID 157270847) has the molecular formula C50H58N8O7 and a molecular weight of 883.06 g/mol. Its IUPAC name is 2-[(3R,6R)-6-methylpiperidin-3-yl]oxy-4-propan-2-yloxypyridine;[(2R,5R)-2-methyl-5-[(4-propan-2-yloxy-2-pyridinyl)oxy]piperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone;2-pyrimidin-2-ylbenzoic acid.

Molecular Properties

Compound Name2-[(3R,6R)-6-methylpiperidin-3-yl]oxy-4-propan-2-yloxypyridine;[(2R,5R)-2-methyl-5-[(4-propan-2-yloxy-2-pyridinyl)oxy]piperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone;2-pyrimidin-2-ylbenzoic acid
PubChem CID157270847
Molecular FormulaC50H58N8O7
Molecular Weight883.06 g/mol
Exact Mass882.44
IUPAC Name2-[(3R,6R)-6-methylpiperidin-3-yl]oxy-4-propan-2-yloxypyridine;[(2R,5R)-2-methyl-5-[(4-propan-2-yloxy-2-pyridinyl)oxy]piperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone;2-pyrimidin-2-ylbenzoic acid
SMILESCC(C)Oc1ccnc(O[C@@H]2CC[C@@H](C)N(C(=O)c3ccccc3-c3ncccn3)C2)c1.CC(C)Oc1ccnc(O[C@@H]2CC[C@@H](C)NC2)c1.O=C(O)c1ccccc1-c1ncccn1
InChIInChI=1S/C25H28N4O3.C14H22N2O2.C11H8N2O2/c1-17(2)31-19-11-14-26-23(15-19)32-20-10-9-18(3)29(16-20)25(30)22-8-5-4-7-21(22)24-27-12-6-13-28-24;1-10(2)17-12-6-7-15-14(8-12)18-13-5-4-11(3)16-9-13;14-11(15)9-5-2-1-4-8(9)10-12-6-3-7-13-10/h4-8,11-15,17-18,20H,9-10,16H2,1-3H3;6-8,10-11,13,16H,4-5,9H2,1-3H3;1-7H,(H,14,15)/t18-,20-;11-,13-;/m11./s1
InChIKeyAYNBHNNFXHXGLP-CEQFKGPLSA-N
XLogP8.63
TPSA183.90 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500883.06
LogP ≤ 58.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 2-[(3R,6R)-6-methylpiperidin-3-yl]oxy-4-propan-2-yloxypyridine;[(2R,5R)-2-methyl-5-[(4-propan-2-yloxy-2-pyridinyl)oxy]piperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone;2-pyrimidin-2-ylbenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6R)-6-methylpiperidin-3-yl]oxy-4-propan-2-yloxypyridine;[(2R,5R)-2-methyl-5-[(4-propan-2-yloxy-2-pyridinyl)oxy]piperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone;2-pyrimidin-2-ylbenzoic acid?
The IUPAC name of 2-[(3R,6R)-6-methylpiperidin-3-yl]oxy-4-propan-2-yloxypyridine;[(2R,5R)-2-methyl-5-[(4-propan-2-yloxy-2-pyridinyl)oxy]piperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone;2-pyrimidin-2-ylbenzoic acid (CID 157270847) is 2-[(3R,6R)-6-methylpiperidin-3-yl]oxy-4-propan-2-yloxypyridine;[(2R,5R)-2-methyl-5-[(4-propan-2-yloxy-2-pyridinyl)oxy]piperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone;2-pyrimidin-2-ylbenzoic acid.
What is the SMILES notation for 2-[(3R,6R)-6-methylpiperidin-3-yl]oxy-4-propan-2-yloxypyridine;[(2R,5R)-2-methyl-5-[(4-propan-2-yloxy-2-pyridinyl)oxy]piperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone;2-pyrimidin-2-ylbenzoic acid?
The canonical SMILES for 2-[(3R,6R)-6-methylpiperidin-3-yl]oxy-4-propan-2-yloxypyridine;[(2R,5R)-2-methyl-5-[(4-propan-2-yloxy-2-pyridinyl)oxy]piperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone;2-pyrimidin-2-ylbenzoic acid is CC(C)Oc1ccnc(O[C@@H]2CC[C@@H](C)N(C(=O)c3ccccc3-c3ncccn3)C2)c1.CC(C)Oc1ccnc(O[C@@H]2CC[C@@H](C)NC2)c1.O=C(O)c1ccccc1-c1ncccn1.
What is the InChIKey of 2-[(3R,6R)-6-methylpiperidin-3-yl]oxy-4-propan-2-yloxypyridine;[(2R,5R)-2-methyl-5-[(4-propan-2-yloxy-2-pyridinyl)oxy]piperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone;2-pyrimidin-2-ylbenzoic acid?
The InChIKey is AYNBHNNFXHXGLP-CEQFKGPLSA-N. The full InChI is InChI=1S/C25H28N4O3.C14H22N2O2.C11H8N2O2/c1-17(2)31-19-11-14-26-23(15-19)32-20-10-9-18(3)29(16-20)25(30)22-8-5-4-7-21(22)24-27-12-6-13-28-24;1-10(2)17-12-6-7-15-14(8-12)18-13-5-4-11(3)16-9-13;14-11(15)9-5-2-1-4-8(9)10-12-6-3-7-13-10/h4-8,11-15,17-18,20H,9-10,16H2,1-3H3;6-8,10-11,13,16H,4-5,9H2,1-3H3;1-7H,(H,14,15)/t18-,20-;11-,13-;/m11./s1.
What are the key properties of 2-[(3R,6R)-6-methylpiperidin-3-yl]oxy-4-propan-2-yloxypyridine;[(2R,5R)-2-methyl-5-[(4-propan-2-yloxy-2-pyridinyl)oxy]piperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone;2-pyrimidin-2-ylbenzoic acid?
2-[(3R,6R)-6-methylpiperidin-3-yl]oxy-4-propan-2-yloxypyridine;[(2R,5R)-2-methyl-5-[(4-propan-2-yloxy-2-pyridinyl)oxy]piperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone;2-pyrimidin-2-ylbenzoic acid has a molecular weight of 883.06 g/mol, XLogP of 8.63, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6R)-6-methylpiperidin-3-yl]oxy-4-propan-2-yloxypyridine;[(2R,5R)-2-methyl-5-[(4-propan-2-yloxy-2-pyridinyl)oxy]piperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone;2-pyrimidin-2-ylbenzoic acid is sourced from PubChem (CID 157270847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).