2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[(2-methoxy-4-pyridinyl)methyl]pyrimidin-4-yl]benzonitrile

C25H25N5O4 — CID 158935138

IUPAC2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[(2-methoxy-4-pyridinyl)methyl]pyrimidin-4-yl]benzonitrile
SMILESCOc1cc(Cc2nccc(-c3ccc(OC4CCN(C(=O)CO)CC4)c(C#N)c3)n2)ccn1
InChIInChI=1S/C25H25N5O4/c1-33-24-13-17(4-8-28-24)12-23-27-9-5-21(29-23)18-2-3-22(19(14-18)15-26)34-20-6-10-30(11-7-20)25(32)16-31/h2-5,8-9,13-14,20,31H,6-7,10-12,16H2,1H3
InChIKeyJJOAKVGVBSCTCD-UHFFFAOYSA-N
MW459.51 g/mol
LogP2.37
Rot. Bonds7

About 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[(2-methoxy-4-pyridinyl)methyl]pyrimidin-4-yl]benzonitrile

2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[(2-methoxy-4-pyridinyl)methyl]pyrimidin-4-yl]benzonitrile (PubChem CID 158935138) has the molecular formula C25H25N5O4 and a molecular weight of 459.51 g/mol. Its IUPAC name is 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[(2-methoxy-4-pyridinyl)methyl]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[(2-methoxy-4-pyridinyl)methyl]pyrimidin-4-yl]benzonitrile
PubChem CID158935138
Molecular FormulaC25H25N5O4
Molecular Weight459.51 g/mol
Exact Mass459.19
IUPAC Name2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[(2-methoxy-4-pyridinyl)methyl]pyrimidin-4-yl]benzonitrile
SMILESCOc1cc(Cc2nccc(-c3ccc(OC4CCN(C(=O)CO)CC4)c(C#N)c3)n2)ccn1
InChIInChI=1S/C25H25N5O4/c1-33-24-13-17(4-8-28-24)12-23-27-9-5-21(29-23)18-2-3-22(19(14-18)15-26)34-20-6-10-30(11-7-20)25(32)16-31/h2-5,8-9,13-14,20,31H,6-7,10-12,16H2,1H3
InChIKeyJJOAKVGVBSCTCD-UHFFFAOYSA-N
XLogP2.37
TPSA121.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-[[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]methyl]pyrimidin-4-yl]benzonitrile
CID 157218584
N-[2-[3-cyano-4-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide
CID 129256471
5-[2-[[3-[2-(3-methoxyazetidin-1-yl)-2-oxoethyl]phenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 159864422
2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrimidin-4-yl]benzonitrile
CID 159872137
5-[2-[[3-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]phenyl]methyl]pyrimidin-4-yl]-2-methoxybenzonitrile
CID 161067864
tert-butyl 4-[2-cyano-4-[2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrimidin-4-yl]phenoxy]piperidine-1-carboxylate
CID 162081133
5-[2-[[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-pyridinyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 169430508
2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzonitrile
CID 67114489
4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]-2-methoxy-N-(1-methylpiperidin-4-yl)benzenesulfonamide
CID 159325749
2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
CID 138562152
4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]-N-[3-(dimethylamino)propyl]-2-methoxybenzamide
CID 160887173
5-[2-[[2-(3-hydroxyazetidin-1-yl)-4-pyridinyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 147598583

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[(2-methoxy-4-pyridinyl)methyl]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[(2-methoxy-4-pyridinyl)methyl]pyrimidin-4-yl]benzonitrile (CID 158935138) is 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[(2-methoxy-4-pyridinyl)methyl]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[(2-methoxy-4-pyridinyl)methyl]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[(2-methoxy-4-pyridinyl)methyl]pyrimidin-4-yl]benzonitrile is COc1cc(Cc2nccc(-c3ccc(OC4CCN(C(=O)CO)CC4)c(C#N)c3)n2)ccn1.
What is the InChIKey of 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[(2-methoxy-4-pyridinyl)methyl]pyrimidin-4-yl]benzonitrile?
The InChIKey is JJOAKVGVBSCTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O4/c1-33-24-13-17(4-8-28-24)12-23-27-9-5-21(29-23)18-2-3-22(19(14-18)15-26)34-20-6-10-30(11-7-20)25(32)16-31/h2-5,8-9,13-14,20,31H,6-7,10-12,16H2,1H3.
What are the key properties of 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[(2-methoxy-4-pyridinyl)methyl]pyrimidin-4-yl]benzonitrile?
2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[(2-methoxy-4-pyridinyl)methyl]pyrimidin-4-yl]benzonitrile has a molecular weight of 459.51 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[(2-methoxy-4-pyridinyl)methyl]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 158935138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).