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

C22H21N5O2S — CID 74221811

IUPAC3-methyl-2-[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylthiophene-3-carbonyl)piperidin-3-yl]oxypyridine-4-carbonitrile
SMILESCc1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2ccsc2-c2ncccn2)C1
InChIInChI=1S/C22H21N5O2S/c1-14-4-5-17(29-21-15(2)16(12-23)6-10-26-21)13-27(14)22(28)18-7-11-30-19(18)20-24-8-3-9-25-20/h3,6-11,14,17H,4-5,13H2,1-2H3/t14-,17-/m1/s1
InChIKeyRTWGBTNAHXBWJA-RHSMWYFYSA-N
MW419.51 g/mol
LogP3.85
Rot. Bonds4

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

3-methyl-2-[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylthiophene-3-carbonyl)piperidin-3-yl]oxypyridine-4-carbonitrile (PubChem CID 74221811) has the molecular formula C22H21N5O2S and a molecular weight of 419.51 g/mol. Its IUPAC name is 3-methyl-2-[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylthiophene-3-carbonyl)piperidin-3-yl]oxypyridine-4-carbonitrile.

Molecular Properties

Compound Name3-methyl-2-[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylthiophene-3-carbonyl)piperidin-3-yl]oxypyridine-4-carbonitrile
PubChem CID74221811
Molecular FormulaC22H21N5O2S
Molecular Weight419.51 g/mol
Exact Mass419.14
IUPAC Name3-methyl-2-[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylthiophene-3-carbonyl)piperidin-3-yl]oxypyridine-4-carbonitrile
SMILESCc1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2ccsc2-c2ncccn2)C1
InChIInChI=1S/C22H21N5O2S/c1-14-4-5-17(29-21-15(2)16(12-23)6-10-26-21)13-27(14)22(28)18-7-11-30-19(18)20-24-8-3-9-25-20/h3,6-11,14,17H,4-5,13H2,1-2H3/t14-,17-/m1/s1
InChIKeyRTWGBTNAHXBWJA-RHSMWYFYSA-N
XLogP3.85
TPSA92.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylthiophene-3-carbonyl)piperidin-3-yl]oxypyridine-4-carbonitrile?
The IUPAC name of 3-methyl-2-[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylthiophene-3-carbonyl)piperidin-3-yl]oxypyridine-4-carbonitrile (CID 74221811) is 3-methyl-2-[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylthiophene-3-carbonyl)piperidin-3-yl]oxypyridine-4-carbonitrile.
What is the SMILES notation for 3-methyl-2-[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylthiophene-3-carbonyl)piperidin-3-yl]oxypyridine-4-carbonitrile?
The canonical SMILES for 3-methyl-2-[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylthiophene-3-carbonyl)piperidin-3-yl]oxypyridine-4-carbonitrile is Cc1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2ccsc2-c2ncccn2)C1.
What is the InChIKey of 3-methyl-2-[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylthiophene-3-carbonyl)piperidin-3-yl]oxypyridine-4-carbonitrile?
The InChIKey is RTWGBTNAHXBWJA-RHSMWYFYSA-N. The full InChI is InChI=1S/C22H21N5O2S/c1-14-4-5-17(29-21-15(2)16(12-23)6-10-26-21)13-27(14)22(28)18-7-11-30-19(18)20-24-8-3-9-25-20/h3,6-11,14,17H,4-5,13H2,1-2H3/t14-,17-/m1/s1.
What are the key properties of 3-methyl-2-[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylthiophene-3-carbonyl)piperidin-3-yl]oxypyridine-4-carbonitrile?
3-methyl-2-[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylthiophene-3-carbonyl)piperidin-3-yl]oxypyridine-4-carbonitrile has a molecular weight of 419.51 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylthiophene-3-carbonyl)piperidin-3-yl]oxypyridine-4-carbonitrile is sourced from PubChem (CID 74221811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).