(2R)-2-[[4-[2-(dimethylamino)pyrimidin-5-yl]phenyl]methyl]-4-oxo-4-[(2S)-piperidin-2-yl]butanenitrile

C22H27N5O — CID 58392841

IUPAC(2R)-2-[[4-[2-(dimethylamino)pyrimidin-5-yl]phenyl]methyl]-4-oxo-4-[(2S)-piperidin-2-yl]butanenitrile
SMILESCN(C)c1ncc(-c2ccc(C[C@@H](C#N)CC(=O)[C@@H]3CCCCN3)cc2)cn1
InChIInChI=1S/C22H27N5O/c1-27(2)22-25-14-19(15-26-22)18-8-6-16(7-9-18)11-17(13-23)12-21(28)20-5-3-4-10-24-20/h6-9,14-15,17,20,24H,3-5,10-12H2,1-2H3/t17-,20+/m1/s1
InChIKeyXQSWTADOKKVNPH-XLIONFOSSA-N
MW377.49 g/mol
LogP2.99
Rot. Bonds7

About (2R)-2-[[4-[2-(dimethylamino)pyrimidin-5-yl]phenyl]methyl]-4-oxo-4-[(2S)-piperidin-2-yl]butanenitrile

(2R)-2-[[4-[2-(dimethylamino)pyrimidin-5-yl]phenyl]methyl]-4-oxo-4-[(2S)-piperidin-2-yl]butanenitrile (PubChem CID 58392841) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is (2R)-2-[[4-[2-(dimethylamino)pyrimidin-5-yl]phenyl]methyl]-4-oxo-4-[(2S)-piperidin-2-yl]butanenitrile.

Molecular Properties

Compound Name(2R)-2-[[4-[2-(dimethylamino)pyrimidin-5-yl]phenyl]methyl]-4-oxo-4-[(2S)-piperidin-2-yl]butanenitrile
PubChem CID58392841
Molecular FormulaC22H27N5O
Molecular Weight377.49 g/mol
Exact Mass377.22
IUPAC Name(2R)-2-[[4-[2-(dimethylamino)pyrimidin-5-yl]phenyl]methyl]-4-oxo-4-[(2S)-piperidin-2-yl]butanenitrile
SMILESCN(C)c1ncc(-c2ccc(C[C@@H](C#N)CC(=O)[C@@H]3CCCCN3)cc2)cn1
InChIInChI=1S/C22H27N5O/c1-27(2)22-25-14-19(15-26-22)18-8-6-16(7-9-18)11-17(13-23)12-21(28)20-5-3-4-10-24-20/h6-9,14-15,17,20,24H,3-5,10-12H2,1-2H3/t17-,20+/m1/s1
InChIKeyXQSWTADOKKVNPH-XLIONFOSSA-N
XLogP2.99
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[2-(dimethylamino)pyrimidin-5-yl]phenyl]methyl]-4-oxo-4-[(2S)-piperidin-2-yl]butanenitrile?
The IUPAC name of (2R)-2-[[4-[2-(dimethylamino)pyrimidin-5-yl]phenyl]methyl]-4-oxo-4-[(2S)-piperidin-2-yl]butanenitrile (CID 58392841) is (2R)-2-[[4-[2-(dimethylamino)pyrimidin-5-yl]phenyl]methyl]-4-oxo-4-[(2S)-piperidin-2-yl]butanenitrile.
What is the SMILES notation for (2R)-2-[[4-[2-(dimethylamino)pyrimidin-5-yl]phenyl]methyl]-4-oxo-4-[(2S)-piperidin-2-yl]butanenitrile?
The canonical SMILES for (2R)-2-[[4-[2-(dimethylamino)pyrimidin-5-yl]phenyl]methyl]-4-oxo-4-[(2S)-piperidin-2-yl]butanenitrile is CN(C)c1ncc(-c2ccc(C[C@@H](C#N)CC(=O)[C@@H]3CCCCN3)cc2)cn1.
What is the InChIKey of (2R)-2-[[4-[2-(dimethylamino)pyrimidin-5-yl]phenyl]methyl]-4-oxo-4-[(2S)-piperidin-2-yl]butanenitrile?
The InChIKey is XQSWTADOKKVNPH-XLIONFOSSA-N. The full InChI is InChI=1S/C22H27N5O/c1-27(2)22-25-14-19(15-26-22)18-8-6-16(7-9-18)11-17(13-23)12-21(28)20-5-3-4-10-24-20/h6-9,14-15,17,20,24H,3-5,10-12H2,1-2H3/t17-,20+/m1/s1.
What are the key properties of (2R)-2-[[4-[2-(dimethylamino)pyrimidin-5-yl]phenyl]methyl]-4-oxo-4-[(2S)-piperidin-2-yl]butanenitrile?
(2R)-2-[[4-[2-(dimethylamino)pyrimidin-5-yl]phenyl]methyl]-4-oxo-4-[(2S)-piperidin-2-yl]butanenitrile has a molecular weight of 377.49 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[2-(dimethylamino)pyrimidin-5-yl]phenyl]methyl]-4-oxo-4-[(2S)-piperidin-2-yl]butanenitrile is sourced from PubChem (CID 58392841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).