2-[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylthiophene-3-carbonyl)piperidin-3-yl]oxypyridine-4-carbonitrile

C21H19N5O2S — CID 71526568

IUPAC2-[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylthiophene-3-carbonyl)piperidin-3-yl]oxypyridine-4-carbonitrile
SMILESC[C@@H]1CC[C@@H](Oc2cc(C#N)ccn2)CN1C(=O)c1ccsc1-c1ncccn1
InChIInChI=1S/C21H19N5O2S/c1-14-3-4-16(28-18-11-15(12-22)5-9-23-18)13-26(14)21(27)17-6-10-29-19(17)20-24-7-2-8-25-20/h2,5-11,14,16H,3-4,13H2,1H3/t14-,16-/m1/s1
InChIKeyXNCRERPJAUJAFZ-GDBMZVCRSA-N
MW405.48 g/mol
LogP3.54
Rot. Bonds4

About 2-[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylthiophene-3-carbonyl)piperidin-3-yl]oxypyridine-4-carbonitrile

2-[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylthiophene-3-carbonyl)piperidin-3-yl]oxypyridine-4-carbonitrile (PubChem CID 71526568) has the molecular formula C21H19N5O2S and a molecular weight of 405.48 g/mol. Its IUPAC name is 2-[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylthiophene-3-carbonyl)piperidin-3-yl]oxypyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylthiophene-3-carbonyl)piperidin-3-yl]oxypyridine-4-carbonitrile
PubChem CID71526568
Molecular FormulaC21H19N5O2S
Molecular Weight405.48 g/mol
Exact Mass405.13
IUPAC Name2-[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylthiophene-3-carbonyl)piperidin-3-yl]oxypyridine-4-carbonitrile
SMILESC[C@@H]1CC[C@@H](Oc2cc(C#N)ccn2)CN1C(=O)c1ccsc1-c1ncccn1
InChIInChI=1S/C21H19N5O2S/c1-14-3-4-16(28-18-11-15(12-22)5-9-23-18)13-26(14)21(27)17-6-10-29-19(17)20-24-7-2-8-25-20/h2,5-11,14,16H,3-4,13H2,1H3/t14-,16-/m1/s1
InChIKeyXNCRERPJAUJAFZ-GDBMZVCRSA-N
XLogP3.54
TPSA92.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylthiophene-3-carbonyl)piperidin-3-yl]oxypyridine-4-carbonitrile?
The IUPAC name of 2-[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylthiophene-3-carbonyl)piperidin-3-yl]oxypyridine-4-carbonitrile (CID 71526568) is 2-[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylthiophene-3-carbonyl)piperidin-3-yl]oxypyridine-4-carbonitrile.
What is the SMILES notation for 2-[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylthiophene-3-carbonyl)piperidin-3-yl]oxypyridine-4-carbonitrile?
The canonical SMILES for 2-[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylthiophene-3-carbonyl)piperidin-3-yl]oxypyridine-4-carbonitrile is C[C@@H]1CC[C@@H](Oc2cc(C#N)ccn2)CN1C(=O)c1ccsc1-c1ncccn1.
What is the InChIKey of 2-[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylthiophene-3-carbonyl)piperidin-3-yl]oxypyridine-4-carbonitrile?
The InChIKey is XNCRERPJAUJAFZ-GDBMZVCRSA-N. The full InChI is InChI=1S/C21H19N5O2S/c1-14-3-4-16(28-18-11-15(12-22)5-9-23-18)13-26(14)21(27)17-6-10-29-19(17)20-24-7-2-8-25-20/h2,5-11,14,16H,3-4,13H2,1H3/t14-,16-/m1/s1.
What are the key properties of 2-[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylthiophene-3-carbonyl)piperidin-3-yl]oxypyridine-4-carbonitrile?
2-[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylthiophene-3-carbonyl)piperidin-3-yl]oxypyridine-4-carbonitrile has a molecular weight of 405.48 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylthiophene-3-carbonyl)piperidin-3-yl]oxypyridine-4-carbonitrile is sourced from PubChem (CID 71526568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).