2-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-(3-hydroxy-3-methylazetidin-1-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile

C25H26FN7O2 — CID 118979030

IUPAC2-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-(3-hydroxy-3-methylazetidin-1-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile
SMILESCC1(O)CN(c2ccc(Nc3ncnc(-c4ccc(O[C@H]5CCNC[C@H]5F)c(C#N)c4)n3)cc2)C1
InChIInChI=1S/C25H26FN7O2/c1-25(34)13-33(14-25)19-5-3-18(4-6-19)31-24-30-15-29-23(32-24)16-2-7-21(17(10-16)11-27)35-22-8-9-28-12-20(22)26/h2-7,10,15,20,22,28,34H,8-9,12-14H2,1H3,(H,29,30,31,32)/t20-,22+/m1/s1
InChIKeyZPIWDHCZOXJDRM-IRLDBZIGSA-N
MW475.53 g/mol
LogP2.80
Rot. Bonds6

About 2-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-(3-hydroxy-3-methylazetidin-1-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile

2-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-(3-hydroxy-3-methylazetidin-1-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 118979030) has the molecular formula C25H26FN7O2 and a molecular weight of 475.53 g/mol. Its IUPAC name is 2-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-(3-hydroxy-3-methylazetidin-1-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-(3-hydroxy-3-methylazetidin-1-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile
PubChem CID118979030
Molecular FormulaC25H26FN7O2
Molecular Weight475.53 g/mol
Exact Mass475.21
IUPAC Name2-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-(3-hydroxy-3-methylazetidin-1-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile
SMILESCC1(O)CN(c2ccc(Nc3ncnc(-c4ccc(O[C@H]5CCNC[C@H]5F)c(C#N)c4)n3)cc2)C1
InChIInChI=1S/C25H26FN7O2/c1-25(34)13-33(14-25)19-5-3-18(4-6-19)31-24-30-15-29-23(32-24)16-2-7-21(17(10-16)11-27)35-22-8-9-28-12-20(22)26/h2-7,10,15,20,22,28,34H,8-9,12-14H2,1H3,(H,29,30,31,32)/t20-,22+/m1/s1
InChIKeyZPIWDHCZOXJDRM-IRLDBZIGSA-N
XLogP2.80
TPSA119.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-[4-[4-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]oxyanilino]-1,3,5-triazin-2-yl]-2-[(3S,4S)-3-fluoropiperidin-4-yl]oxybenzonitrile
CID 118979697
2-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-5-[4-[[5-(hydroxymethyl)-1-methylpyrazol-4-yl]amino]-1,3,5-triazin-2-yl]benzonitrile
CID 118980343
2-[(3S,4S)-3-fluoropiperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 118980437
5-[4-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile
CID 118980062
2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 118979251
4-[[4-(3-cyano-4-pyrrolidin-3-yloxyphenyl)-1,3,5-triazin-2-yl]amino]benzamide
CID 118979692
2-[(4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]benzonitrile
CID 139353661
2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]benzonitrile
CID 139353667
2-(3-fluoro-1-formylpiperidin-4-yl)oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 139353907
2-[(3R)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 121247061
2-(3,3-difluoropiperidin-4-yl)oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 118979028
2-[(3R,4S)-3-fluoro-1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 118979890

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-(3-hydroxy-3-methylazetidin-1-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile?
The IUPAC name of 2-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-(3-hydroxy-3-methylazetidin-1-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile (CID 118979030) is 2-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-(3-hydroxy-3-methylazetidin-1-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile.
What is the SMILES notation for 2-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-(3-hydroxy-3-methylazetidin-1-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile?
The canonical SMILES for 2-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-(3-hydroxy-3-methylazetidin-1-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile is CC1(O)CN(c2ccc(Nc3ncnc(-c4ccc(O[C@H]5CCNC[C@H]5F)c(C#N)c4)n3)cc2)C1.
What is the InChIKey of 2-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-(3-hydroxy-3-methylazetidin-1-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile?
The InChIKey is ZPIWDHCZOXJDRM-IRLDBZIGSA-N. The full InChI is InChI=1S/C25H26FN7O2/c1-25(34)13-33(14-25)19-5-3-18(4-6-19)31-24-30-15-29-23(32-24)16-2-7-21(17(10-16)11-27)35-22-8-9-28-12-20(22)26/h2-7,10,15,20,22,28,34H,8-9,12-14H2,1H3,(H,29,30,31,32)/t20-,22+/m1/s1.
What are the key properties of 2-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-(3-hydroxy-3-methylazetidin-1-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile?
2-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-(3-hydroxy-3-methylazetidin-1-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 475.53 g/mol, XLogP of 2.80, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-(3-hydroxy-3-methylazetidin-1-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 118979030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).