2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[(6-methyl-1-oxidopyridin-1-ium-3-yl)amino]pyrimidin-4-yl]benzonitrile

C25H26N6O4 — CID 140654758

IUPAC2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[(6-methyl-1-oxidopyridin-1-ium-3-yl)amino]pyrimidin-4-yl]benzonitrile
SMILESCc1ccc(Nc2nccc(-c3ccc(OC4CCN(C(=O)[C@H](C)O)CC4)c(C#N)c3)n2)c[n+]1[O-]
InChIInChI=1S/C25H26N6O4/c1-16-3-5-20(15-31(16)34)28-25-27-10-7-22(29-25)18-4-6-23(19(13-18)14-26)35-21-8-11-30(12-9-21)24(33)17(2)32/h3-7,10,13,15,17,21,32H,8-9,11-12H2,1-2H3,(H,27,28,29)/t17-/m0/s1
InChIKeyOYTOPISJQRJNMV-KRWDZBQOSA-N
MW474.52 g/mol
LogP2.45
Rot. Bonds6

About 2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[(6-methyl-1-oxidopyridin-1-ium-3-yl)amino]pyrimidin-4-yl]benzonitrile

2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[(6-methyl-1-oxidopyridin-1-ium-3-yl)amino]pyrimidin-4-yl]benzonitrile (PubChem CID 140654758) has the molecular formula C25H26N6O4 and a molecular weight of 474.52 g/mol. Its IUPAC name is 2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[(6-methyl-1-oxidopyridin-1-ium-3-yl)amino]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[(6-methyl-1-oxidopyridin-1-ium-3-yl)amino]pyrimidin-4-yl]benzonitrile
PubChem CID140654758
Molecular FormulaC25H26N6O4
Molecular Weight474.52 g/mol
Exact Mass474.20
IUPAC Name2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[(6-methyl-1-oxidopyridin-1-ium-3-yl)amino]pyrimidin-4-yl]benzonitrile
SMILESCc1ccc(Nc2nccc(-c3ccc(OC4CCN(C(=O)[C@H](C)O)CC4)c(C#N)c3)n2)c[n+]1[O-]
InChIInChI=1S/C25H26N6O4/c1-16-3-5-20(15-31(16)34)28-25-27-10-7-22(29-25)18-4-6-23(19(13-18)14-26)35-21-8-11-30(12-9-21)24(33)17(2)32/h3-7,10,13,15,17,21,32H,8-9,11-12H2,1-2H3,(H,27,28,29)/t17-/m0/s1
InChIKeyOYTOPISJQRJNMV-KRWDZBQOSA-N
XLogP2.45
TPSA138.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[[4-[3-cyano-4-[1-(2-hydroxypropanoyl)piperidin-4-yl]oxyphenyl]pyrimidin-2-yl]amino]benzoic acid
CID 77283069
2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]benzonitrile
CID 70873736
2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-(pyridin-2-ylamino)pyrimidin-4-yl]benzonitrile
CID 138561265
2-[3,3-difluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]benzonitrile
CID 138576476
2-[3,3-difluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-(pyridin-2-ylamino)pyrimidin-4-yl]benzonitrile
CID 138576864
2-[3,3-difluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[2-[(5,6-dimethoxy-2-pyridinyl)amino]pyrimidin-4-yl]benzonitrile
CID 175026627
2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzonitrile
CID 67114489
2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrimidin-4-yl]benzonitrile
CID 159872137
tert-butyl (3R)-3-[2-cyano-4-[2-[[6-(hydroxymethyl)-3-pyridinyl]amino]pyrimidin-4-yl]phenoxy]pyrrolidine-1-carboxylate
CID 70912815
2-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-[4-[(3-methoxyazetidin-1-yl)methyl]anilino]pyrimidin-4-yl]benzonitrile
CID 67114792
2-[3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[5-methoxy-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
CID 138576713
2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-[4-[(3-hydroxyazetidin-1-yl)methyl]anilino]pyrimidin-4-yl]benzonitrile
CID 67115684

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[(6-methyl-1-oxidopyridin-1-ium-3-yl)amino]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[(6-methyl-1-oxidopyridin-1-ium-3-yl)amino]pyrimidin-4-yl]benzonitrile (CID 140654758) is 2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[(6-methyl-1-oxidopyridin-1-ium-3-yl)amino]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[(6-methyl-1-oxidopyridin-1-ium-3-yl)amino]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[(6-methyl-1-oxidopyridin-1-ium-3-yl)amino]pyrimidin-4-yl]benzonitrile is Cc1ccc(Nc2nccc(-c3ccc(OC4CCN(C(=O)[C@H](C)O)CC4)c(C#N)c3)n2)c[n+]1[O-].
What is the InChIKey of 2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[(6-methyl-1-oxidopyridin-1-ium-3-yl)amino]pyrimidin-4-yl]benzonitrile?
The InChIKey is OYTOPISJQRJNMV-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H26N6O4/c1-16-3-5-20(15-31(16)34)28-25-27-10-7-22(29-25)18-4-6-23(19(13-18)14-26)35-21-8-11-30(12-9-21)24(33)17(2)32/h3-7,10,13,15,17,21,32H,8-9,11-12H2,1-2H3,(H,27,28,29)/t17-/m0/s1.
What are the key properties of 2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[(6-methyl-1-oxidopyridin-1-ium-3-yl)amino]pyrimidin-4-yl]benzonitrile?
2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[(6-methyl-1-oxidopyridin-1-ium-3-yl)amino]pyrimidin-4-yl]benzonitrile has a molecular weight of 474.52 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[(6-methyl-1-oxidopyridin-1-ium-3-yl)amino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 140654758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).